Journal of Physics and Chemistry of Solids最新文献_第2页

Co-crystallization of nonlinear optical diisopropylammonium pentaborate monohydrate: Structural, mechanical, thermal attributes, DFT precision modeling and docking studies

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-11 DOI: 10.1016/j.jpcs.2025.112693

Preetika Dhawan , Smita Yadav , Karan Grover , Anupama Saini , Abhilash J. Joseph , Harsh Yadav

In this study, we report the successful synthesis of diisopropylammonium pentaborate monohydrate single co-crystal. Using a controlled, slow evaporation technique, we promoted supramolecular growth, allowing for an in-depth examination of its structure. Single-crystal X-ray diffraction (XRD) analysis revealed its crystallographic details, which confirmed its triclinic crystal system, accompanied by predictive morphological analysis. Spectroscopic investigations, particularly UV–visible spectroscopy, unveil the crystal's remarkable transmittance in optical regime, showcasing a discernible direct energy gap of 5.49 eV. Photoluminescence behavior highlights an intense violet-coloured emission band at 400 nm after excited by a 250 nm radiation. The paper also comprehensively explores the crystal's mechanical and thermal attributes, in addition to conducting an intricate analysis of functional groups thereby confirming a triangular or tetrahedral coordination of boron atoms. Z-scan instrumentation aided in deducing non-linear absorption and refraction coefficients, substantiating the crystal's capability for third order NLO generation. Intermolecular H-interactions inherent within the crystal lattice are precisely probed via generating d_norm surfaces and their respective fingerprinting sketches. DFT modeling corroborates experimental observations, providing valuable knowledge of optimized geometric configurations, HOMO-LUMO orbitals, NPA, NBO distributions, analyses of hyperpolarizability, MEP intrinsic to DIPAPB. In the presence of DIPAPB, the replication of flaviviral proteins, such as those from the West Nile Virus (WNV), is effectively inhibited. This inhibition is attributed to the formation of a stable complex between DIPAPB and the WNV protein, thereby disrupting essential viral protein functions required for replication.

{"title":"Co-crystallization of nonlinear optical diisopropylammonium pentaborate monohydrate: Structural, mechanical, thermal attributes, DFT precision modeling and docking studies","authors":"Preetika Dhawan , Smita Yadav , Karan Grover , Anupama Saini , Abhilash J. Joseph , Harsh Yadav","doi":"10.1016/j.jpcs.2025.112693","DOIUrl":"10.1016/j.jpcs.2025.112693","url":null,"abstract":"<div><div>In this study, we report the successful synthesis of diisopropylammonium pentaborate monohydrate single co-crystal. Using a controlled, slow evaporation technique, we promoted supramolecular growth, allowing for an in-depth examination of its structure. Single-crystal X-ray diffraction (XRD) analysis revealed its crystallographic details, which confirmed its triclinic crystal system, accompanied by predictive morphological analysis. Spectroscopic investigations, particularly UV–visible spectroscopy, unveil the crystal's remarkable transmittance in optical regime, showcasing a discernible direct energy gap of 5.49 eV. Photoluminescence behavior highlights an intense violet-coloured emission band at 400 nm after excited by a 250 nm radiation. The paper also comprehensively explores the crystal's mechanical and thermal attributes, in addition to conducting an intricate analysis of functional groups thereby confirming a triangular or tetrahedral coordination of boron atoms. Z-scan instrumentation aided in deducing non-linear absorption and refraction coefficients, substantiating the crystal's capability for third order NLO generation. Intermolecular H-interactions inherent within the crystal lattice are precisely probed via generating <em>d</em><sub><em>norm</em></sub> surfaces and their respective fingerprinting sketches. DFT modeling corroborates experimental observations, providing valuable knowledge of optimized geometric configurations, HOMO-LUMO orbitals, NPA, NBO distributions, analyses of hyperpolarizability, MEP intrinsic to DIPAPB. In the presence of DIPAPB, the replication of <em>flaviviral</em> proteins, such as those from the West Nile Virus (WNV), is effectively inhibited. This inhibition is attributed to the formation of a stable complex between DIPAPB and the WNV protein, thereby disrupting essential viral protein functions required for replication.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112693"},"PeriodicalIF":4.3,"publicationDate":"2025-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143643451","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Interfacial modification of BiVO4 photocatalyst: Construction of heterojunction with AgI

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-10 DOI: 10.1016/j.jpcs.2025.112691

Yuanyuan Zhong , Shengli Chen , Tian Xiao , Xiaodong Zhu , Wei Feng , Zhiyong Qi

To resolve BiVO₄'s overly negative valence band potential inhibiting hydroxyl radical generation, AgI/BiVO₄ photocatalyst composites were synthesized via a precipitation method. The photocatalytic performance and photogenerated charge transfer mechanism were studied. When the molar ratio of Ag to Bi was 0.5, the photocatalytic performance peaked, achieving an 83.0 % degradation degree of methylene blue solution after 60 min of light irradiation. The first-order reaction rate constant (k) was 0.0256 min⁻¹, which was 15.0 times and 2.3 times higher than that of pure AgI and pure BiVO₄, respectively. BiVO₄ and AgI coupling formed a Z-scheme heterojunction, transferring photogenerated electrons from the conduction band of AgI to valence band of BiVO₄ while retaining highly oxidative holes on AgI and highly reductive electrons on BiVO₄, which is beneficial to the photocatalytic performance. Reactive species trapping experiments identified hydroxyl radicals as the dominant active species. This charge transfer mechanism facilitated charge separation, promoted the formation of hydroxyl radicals, and enhanced photocatalytic activity.

为了解决 BiVO4 过分负的价带电位抑制羟基自由基生成的问题，研究人员通过沉淀法合成了 AgI/BiVO4 光催化剂复合材料。研究了光催化性能和光生电荷转移机制。当 Ag 与 Bi 的摩尔比为 0.5 时，光催化性能达到峰值，光照射 60 分钟后，亚甲基蓝溶液的降解率为 83.0%。一阶反应速率常数（k）为 0.0256 min-1，分别是纯 AgI 和纯 BiVO4 的 15.0 倍和 2.3 倍。BiVO4与AgI耦合形成Z型异质结，将光生电子从AgI的导带转移到BiVO4的价带，同时在AgI上保留高氧化性空穴，在BiVO4上保留高还原性电子，有利于光催化性能的发挥。活性物种捕获实验确定羟基自由基是主要的活性物种。这种电荷转移机制促进了电荷分离，促进了羟基自由基的形成，增强了光催化活性。

{"title":"Interfacial modification of BiVO4 photocatalyst: Construction of heterojunction with AgI","authors":"Yuanyuan Zhong , Shengli Chen , Tian Xiao , Xiaodong Zhu , Wei Feng , Zhiyong Qi","doi":"10.1016/j.jpcs.2025.112691","DOIUrl":"10.1016/j.jpcs.2025.112691","url":null,"abstract":"<div><div>To resolve BiVO<sub>4</sub>'s overly negative valence band potential inhibiting hydroxyl radical generation, AgI/BiVO<sub>4</sub> photocatalyst composites were synthesized via a precipitation method. The photocatalytic performance and photogenerated charge transfer mechanism were studied. When the molar ratio of Ag to Bi was 0.5, the photocatalytic performance peaked, achieving an 83.0 % degradation degree of methylene blue solution after 60 min of light irradiation. The first-order reaction rate constant (k) was 0.0256 min<sup>−1</sup>, which was 15.0 times and 2.3 times higher than that of pure AgI and pure BiVO<sub>4</sub>, respectively. BiVO<sub>4</sub> and AgI coupling formed a Z-scheme heterojunction, transferring photogenerated electrons from the conduction band of AgI to valence band of BiVO<sub>4</sub> while retaining highly oxidative holes on AgI and highly reductive electrons on BiVO<sub>4</sub>, which is beneficial to the photocatalytic performance. Reactive species trapping experiments identified hydroxyl radicals as the dominant active species. This charge transfer mechanism facilitated charge separation, promoted the formation of hydroxyl radicals, and enhanced photocatalytic activity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112691"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629409","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multi-layered MXene-supported Cu@Fe–N–C with mSiO2 protection for Oxygen Reduction Reaction, supercapacitors, and water splitting

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-10 DOI: 10.1016/j.jpcs.2025.112684

Seyed Ali Mousavi , Mehdi Mehrpooya , Mohammad Reza Ganjali

The quest for cost-effective materials is vital to advancing energy storage and conversion technologies. In this study, a novel electrocatalyst, Cu@Fe–N–C@MXene, tailored for multifunctional applications, including oxygen reduction reaction (ORR), water splitting, and supercapacitors, is presented. A key innovation in this work is the incorporation of mesoporous silica (mSiO₂) protection, which effectively prevents fusion and aggregation of the Cu@Fe–N–C framework during high-temperature pyrolysis (920 °C), thereby preserving active site integrity and catalytic performance. The Cu@Fe–N–C structure, known for its potential to replace noble metals, was synthesized via a straightforward approach, while the multi-layered MXene support was prepared using HF/HCl etching and DMSO-assisted sonication, followed by controlled pyrolysis for composite integration. Comprehensive physicochemical characterizations confirmed the successful synthesis and structural stability of the composite. Electrochemical assessments demonstrated exceptional performance, including an onset potential of −0.031 V vs. Ag/AgCl for ORR with an electron transfer number of 3.35, overpotentials of 318 mV (HER) and 120 mV (OER) at 10 mA cm⁻², and Tafel slopes of 152 mV dec⁻¹ (HER) and 187 mV dec⁻¹ (OER). Additionally, a remarkable specific capacitance of 377 F g⁻¹ was achieved at 1 A g⁻¹. These results underscore the crucial role of mSiO₂ protection in maintaining structural integrity and enhancing catalytic efficiency, alongside the synergistic integration of MXene and Cu@Fe–N–C, making this composite a highly promising candidate for next-generation energy applications.

寻求具有成本效益的材料对于推动能源储存和转换技术的发展至关重要。本研究介绍了一种新型电催化剂 Cu@Fe-N-C@MXene，该催化剂专为氧还原反应 (ORR)、水分离和超级电容器等多功能应用而定制。这项工作的一个关键创新是加入了介孔二氧化硅（mSiO2）保护层，可有效防止 Cu@Fe-N-C 框架在高温热解（920 ℃）过程中发生融合和聚集，从而保持活性位点的完整性和催化性能。Cu@Fe-N-C 结构因其具有替代贵金属的潜力而闻名，该结构是通过直接方法合成的，而多层 MXene 支撑物则是通过 HF/HCl 蚀刻和 DMSO 辅助超声制备的，随后通过受控热解实现了复合集成。全面的物理化学表征证实了复合材料的成功合成和结构稳定性。电化学评估结果表明，该复合材料具有优异的性能，包括对 Ag/AgCl 的 ORR 起始电位为 -0.031 V，电子转移数为 3.35；在 10 mA cm-2 条件下，过电位分别为 318 mV（HER）和 120 mV（OER）；Tafel 斜率分别为 152 mV dec-1（HER）和 187 mV dec-1（OER）。此外，在 1 A g-1 的条件下，还实现了 377 F g-1 的显著比电容。这些结果凸显了 mSiO2 保护在保持结构完整性和提高催化效率方面的关键作用，以及 MXene 和 Cu@Fe-N-C 的协同整合，使这种复合材料成为下一代能源应用中极具潜力的候选材料。

{"title":"Multi-layered MXene-supported Cu@Fe–N–C with mSiO2 protection for Oxygen Reduction Reaction, supercapacitors, and water splitting","authors":"Seyed Ali Mousavi , Mehdi Mehrpooya , Mohammad Reza Ganjali","doi":"10.1016/j.jpcs.2025.112684","DOIUrl":"10.1016/j.jpcs.2025.112684","url":null,"abstract":"<div><div>The quest for cost-effective materials is vital to advancing energy storage and conversion technologies. In this study, a novel electrocatalyst, Cu@Fe–N–C@MXene, tailored for multifunctional applications, including oxygen reduction reaction (ORR), water splitting, and supercapacitors, is presented. A key innovation in this work is the incorporation of mesoporous silica (mSiO<sub>2</sub>) protection, which effectively prevents fusion and aggregation of the Cu@Fe–N–C framework during high-temperature pyrolysis (920 °C), thereby preserving active site integrity and catalytic performance. The Cu@Fe–N–C structure, known for its potential to replace noble metals, was synthesized via a straightforward approach, while the multi-layered MXene support was prepared using HF/HCl etching and DMSO-assisted sonication, followed by controlled pyrolysis for composite integration. Comprehensive physicochemical characterizations confirmed the successful synthesis and structural stability of the composite. Electrochemical assessments demonstrated exceptional performance, including an onset potential of −0.031 V vs. Ag/AgCl for ORR with an electron transfer number of 3.35, overpotentials of 318 mV (HER) and 120 mV (OER) at 10 mA cm<sup>−2</sup>, and Tafel slopes of 152 mV dec<sup>−1</sup> (HER) and 187 mV dec<sup>−1</sup> (OER). Additionally, a remarkable specific capacitance of 377 F g<sup>−1</sup> was achieved at 1 A g<sup>−1</sup>. These results underscore the crucial role of mSiO<sub>2</sub> protection in maintaining structural integrity and enhancing catalytic efficiency, alongside the synergistic integration of MXene and Cu@Fe–N–C, making this composite a highly promising candidate for next-generation energy applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112684"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of bismuth doping effect on electrical and thermal properties of n-type PbSnS2

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-10 DOI: 10.1016/j.jpcs.2025.112655

E.V. Argunov , A.I. Kartsev , E.V. Chernyshova , K.A. Shcherbakova , F.Yu. Bochkanov , E.A. Kolesnikov , M.A. Seredina , Yu.M. Kuznetsov , M.V. Dorokhin , A.V. Zdoroveyshev , V.L. Kurichenko , D.Yu. Karpenkov

In this work, we have studied the influence of bismuth on thermoelectric properties of

{Pb}_{(1 - x)} {Bi}_{x} Sn S_{2}

(0

\leq

x

\leq

0.1). It was demonstrated that the addition of bismuth significantly increases electrical conductivity from 83.5

{Sm}^{- 1}

to 1407

{Sm}^{- 1}

at 750 K. The maximum thermoelectric figure of merit

z T_{m a x} = 0.55

was achieved at 750 K. Furthermore, the mechanisms underlying these improvements were described through density functional theory (DFT) calculations. Our results indicate that the increase in electrical conductivity is linked to modifications in the electronic structure. This study highlights the potential of

{Pb}_{(1 - x)} {Bi}_{x} Sn S_{2}

as an effective thermoelectric material and provides insights into optimizing its properties through strategic doping.

{"title":"Investigation of bismuth doping effect on electrical and thermal properties of n-type PbSnS2","authors":"E.V. Argunov , A.I. Kartsev , E.V. Chernyshova , K.A. Shcherbakova , F.Yu. Bochkanov , E.A. Kolesnikov , M.A. Seredina , Yu.M. Kuznetsov , M.V. Dorokhin , A.V. Zdoroveyshev , V.L. Kurichenko , D.Yu. Karpenkov","doi":"10.1016/j.jpcs.2025.112655","DOIUrl":"10.1016/j.jpcs.2025.112655","url":null,"abstract":"<div><div>In this work, we have studied the influence of bismuth on thermoelectric properties of <span><math><mrow><msub><mrow><mi>Pb</mi></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub><msub><mrow><mi>Bi</mi></mrow><mrow><mi>x</mi></mrow></msub><mi>Sn</mi><msub><mrow><mi>S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (0 <span><math><mo>≤</mo></math></span> x <span><math><mo>≤</mo></math></span> 0.1). It was demonstrated that the addition of bismuth significantly increases electrical conductivity from 83.5 <span><math><msup><mrow><mi>Sm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> to 1407 <span><math><msup><mrow><mi>Sm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> at 750 K. The maximum thermoelectric figure of merit <span><math><mrow><mi>z</mi><msub><mrow><mi>T</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>55</mn></mrow></math></span> was achieved at 750 K. Furthermore, the mechanisms underlying these improvements were described through density functional theory (DFT) calculations. Our results indicate that the increase in electrical conductivity is linked to modifications in the electronic structure. This study highlights the potential of <span><math><mrow><msub><mrow><mi>Pb</mi></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub><msub><mrow><mi>Bi</mi></mrow><mrow><mi>x</mi></mrow></msub><mi>Sn</mi><msub><mrow><mi>S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> as an effective thermoelectric material and provides insights into optimizing its properties through strategic doping.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112655"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611340","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Effect of minor Cr addition on the crystallisation process, magnetic, electrochemical and catalytical properties of high induction Fe86B14 alloy

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-08 DOI: 10.1016/j.jpcs.2025.112687

Tymon Warski , Jon Gutiérrez , Iñaki Orue , Przemysław Zackiewicz , Wojciech Łoński , Rafał Babilas , Aleksandra Kolano-Burian , Łukasz Hawełek

In this work, the effect of minor Cr addition on the thermal stability, crystallisation process, crystal structure, catalytic, magnetic and anti-corrosion properties of Fe_86-xCr_xB₁₄ (x = 1, 3, 5) melt-spun metallic ribbons has been studied. The thermal analysis determined the characteristic crystallisation temperatures, thermal stability and average activation energy of the α-Fe phase crystallisation. To optimise the magnetic properties (magnetic induction Br, coercivity Hc, core power losses Ps), the amorphous ribbons in the form of wounded toroidal cores were subjected to 20 min of isothermal annealing (260–420 °C). The least lossy materials were obtained at 320 °C with Hc = 6.51–12.9 A/m, Ps(1T@50Hz) = 0.13–0.21 W/kg, Bs = 1.03–1.41T, μ′ = 1889–2289 and characterised as nanocomposite where α-Fe nanocrystals are immersed in the amorphous matrix. Magnetic properties deteriorate due to successive Cr additions. However, the electrochemical studies confirmed the enhancive effect of Cr on the anti-corrosion properties. Moreover, due to the relaxation process and the formation of a passivating layer, the anti-corrosion properties improved even more after the vacuum- and air-annealing process. Lastly, the materials exhibit catalytic properties in the photo-Fenton-like process of Methylene Blue degradation, achieving a dye reduction of 60–80 % after 60 min, enabling their dual-use as magnetic-catalytic materials.

{"title":"Effect of minor Cr addition on the crystallisation process, magnetic, electrochemical and catalytical properties of high induction Fe86B14 alloy","authors":"Tymon Warski , Jon Gutiérrez , Iñaki Orue , Przemysław Zackiewicz , Wojciech Łoński , Rafał Babilas , Aleksandra Kolano-Burian , Łukasz Hawełek","doi":"10.1016/j.jpcs.2025.112687","DOIUrl":"10.1016/j.jpcs.2025.112687","url":null,"abstract":"<div><div>In this work, the effect of minor Cr addition on the thermal stability, crystallisation process, crystal structure, catalytic, magnetic and anti-corrosion properties of Fe<sub>86-x</sub>Cr<sub>x</sub>B<sub>14</sub> (x = 1, 3, 5) melt-spun metallic ribbons has been studied. The thermal analysis determined the characteristic crystallisation temperatures, thermal stability and average activation energy of the α-Fe phase crystallisation. To optimise the magnetic properties (magnetic induction Br, coercivity Hc, core power losses Ps), the amorphous ribbons in the form of wounded toroidal cores were subjected to 20 min of isothermal annealing (260–420 °C). The least lossy materials were obtained at 320 °C with Hc = 6.51–12.9 A/m, Ps(1T@50Hz) = 0.13–0.21 W/kg, Bs = 1.03–1.41T, μ′ = 1889–2289 and characterised as nanocomposite where α-Fe nanocrystals are immersed in the amorphous matrix. Magnetic properties deteriorate due to successive Cr additions. However, the electrochemical studies confirmed the enhancive effect of Cr on the anti-corrosion properties. Moreover, due to the relaxation process and the formation of a passivating layer, the anti-corrosion properties improved even more after the vacuum- and air-annealing process. Lastly, the materials exhibit catalytic properties in the photo-Fenton-like process of Methylene Blue degradation, achieving a dye reduction of 60–80 % after 60 min, enabling their dual-use as magnetic-catalytic materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112687"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Theoretical investigation of interstitial atoms on generalized stacking fault energy and critical resolved shear stress of Ni

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-08 DOI: 10.1016/j.jpcs.2025.112681

Fangfang Xia , Shuangjiang Li , Junlong Xiangge , Can Cui

In order to clarify the influence of interstitial atoms on the strength of Ni, the effects of interstitial atoms C, H and O on the generalized stacking fault energy (GSFE) of Ni are investigated by First-principles methods. With the GSFEs as input values, the critical resolved shear stress (CRSS) is calculated. The results reveal that compared to H and O, C can significantly reduce the intrinsic stacking energy (γ_isf) of Ni which implies it can obviously enhance the creep strength of Ni. The effect sequence of interstitial atoms on the CRSS is: Ni–O > Ni–C > Ni–H > Ni, which means O atom has the most significant enhancement effect on plasticity. The charge density differences (CDD) analysis show that the electron distribution around the C atom is more obviously directional, which means a relatively strong covalent bond is formed between the C atom and Ni atom. Furthermore, the d orbital of C appears a much deeper pseudogap near the Fermi energy level. It is consistent with the results of CCD analysis, indicating that the relatively strong bonds between atoms C and Ni lead to a significant reduction in the free energy of Ni–C system, which in turn reduces the γ_isf of Ni.

为了阐明间隙原子对镍强度的影响，我们采用第一性原理方法研究了间隙原子 C、H 和 O 对镍的广义堆积断层能（GSFE）的影响。以 GSFE 作为输入值，计算了临界解析剪应力 (CRSS)。结果表明，与 H 和 O 相比，C 能显著降低 Ni 的固有堆积能 (γisf)，这意味着它能明显提高 Ni 的蠕变强度。间隙原子对 CRSS 的影响顺序为这说明 O 原子对塑性的增强作用最为显著。电荷密度差（CDD）分析表明，C 原子周围的电子分布具有更明显的方向性，这意味着 C 原子与 Ni 原子之间形成了相对较强的共价键。此外，C 的 d 轨道在费米能级附近出现了更深的伪缺口。这与 CCD 分析的结果一致，表明 C 原子和 Ni 原子间相对较强的键导致了 Ni-C 系统自由能的显著降低，进而降低了 Ni 的 γisf。

{"title":"Theoretical investigation of interstitial atoms on generalized stacking fault energy and critical resolved shear stress of Ni","authors":"Fangfang Xia , Shuangjiang Li , Junlong Xiangge , Can Cui","doi":"10.1016/j.jpcs.2025.112681","DOIUrl":"10.1016/j.jpcs.2025.112681","url":null,"abstract":"<div><div>In order to clarify the influence of interstitial atoms on the strength of Ni, the effects of interstitial atoms C, H and O on the generalized stacking fault energy (GSFE) of Ni are investigated by First-principles methods. With the GSFEs as input values, the critical resolved shear stress (CRSS) is calculated. The results reveal that compared to H and O, C can significantly reduce the intrinsic stacking energy (γ<sub>isf</sub>) of Ni which implies it can obviously enhance the creep strength of Ni. The effect sequence of interstitial atoms on the CRSS is: Ni–O > Ni–C > Ni–H > Ni, which means O atom has the most significant enhancement effect on plasticity. The charge density differences (CDD) analysis show that the electron distribution around the C atom is more obviously directional, which means a relatively strong covalent bond is formed between the C atom and Ni atom. Furthermore, the d orbital of C appears a much deeper pseudogap near the Fermi energy level. It is consistent with the results of CCD analysis, indicating that the relatively strong bonds between atoms C and Ni lead to a significant reduction in the free energy of Ni–C system, which in turn reduces the γ<sub>isf</sub> of Ni.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112681"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multiband Luminescence in Nanodiamond via Voltage-Controlled Atmospheric Pressure Microplasma Synthesis

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112682

Saman Iqbal , Muhammad Shahid Rafique , Nida Iqbal , Sultan Akhtar

This research aims to investigate the influence of atmospheric pressure Microplasma (APM) voltage on the optical properties of NDs. The APM has dissociated the mixture of ethanol and Argon. The applied voltage was varied from 2.5 to 4.5 kV. SAED (selected area electron diffraction) confirmed the Lonsdaleite structure. NDs (∼3 nm) were synthesized at an applied voltage of 3.0 kV. Raman analysis confirmed that increased applied voltage enhanced the t-PA (trans-polyacetylene) band with a decrease in the diamond band. FTIR (Fourier Transform Infrared Spectrophotometer) indicated the presence of oxygen-containing functional groups responsible for multiband emissions on the surface of NDs. UV–visible spectra verified absorption from oxygen functional groups. PL (photoluminescence) emission spectra exhibited violet (446 nm), blue (∼469 nm), cyan (495 nm), and green (519 nm) emission from surface states. The CIE coordinates for NDs were tuned from blue to green region. The luminescent NDs offered emerging applications in optoelectronic devices, bioimaging, biosensing, photosensitizers, drug testing, quantum computing, and magnetic sensing.

{"title":"Multiband Luminescence in Nanodiamond via Voltage-Controlled Atmospheric Pressure Microplasma Synthesis","authors":"Saman Iqbal , Muhammad Shahid Rafique , Nida Iqbal , Sultan Akhtar","doi":"10.1016/j.jpcs.2025.112682","DOIUrl":"10.1016/j.jpcs.2025.112682","url":null,"abstract":"<div><div>This research aims to investigate the influence of atmospheric pressure Microplasma (APM) voltage on the optical properties of NDs. The APM has dissociated the mixture of ethanol and Argon. The applied voltage was varied from 2.5 to 4.5 kV. SAED (selected area electron diffraction) confirmed the Lonsdaleite structure. NDs (∼3 nm) were synthesized at an applied voltage of 3.0 kV. Raman analysis confirmed that increased applied voltage enhanced the t-PA (<em>trans</em>-polyacetylene) band with a decrease in the diamond band. FTIR (Fourier Transform Infrared Spectrophotometer) indicated the presence of oxygen-containing functional groups responsible for multiband emissions on the surface of NDs. UV–visible spectra verified absorption from oxygen functional groups. PL (photoluminescence) emission spectra exhibited violet (446 nm), blue (∼469 nm), cyan (495 nm), and green (519 nm) emission from surface states. The CIE coordinates for NDs were tuned from blue to green region. The luminescent NDs offered emerging applications in optoelectronic devices, bioimaging, biosensing, photosensitizers, drug testing, quantum computing, and magnetic sensing.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112682"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579611","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unveiling the impact of defects on Fe3+-doped Tin tungstate materials for next generation optoelectronic applications

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112678

Tejas , Shashi Pandey , Hari Mohan Rai , Kalpataru Panda , Tulika Srivastava , Sudha D. Kamath , Vikash Mishra

This study explores the theoretical calculations on the optical, and electronic properties of pure and Fe³⁺ doped SnWO₄, focusing on defect engineering and its impact on optoelectronic applications. SnWO₄, exhibiting two phases like α-SnWO₄ and β-SnWO₄, is explored due to its potential in semiconductor, photocatalytic, and photovoltaic applications. Defects, such as vacancies (V_Sn, V_W, V_O), were introduced in both pristine and Fe³⁺ doped SnWO₄ systems, and their formation energies and activation energies were computed to understand their thermodynamic stability and influence on electronic properties. The results indicate that Fe³⁺ doping alters the defect levels, reducing the formation energies, particularly for oxygen vacancies, which enhances the material's electronic and optical performance. Additionally, density of states (DOS) and energy band diagrams show the creation of new energy levels within the band gap due to Fe³⁺ doping and defect formation, which contribute to improved charge transport and light absorption. SCAPS-1D simulations were performed to model the device performance, revealing that Fe³⁺ doping increases both open circuit voltage (V_OC) was found to be 1.54 V and short circuit current density (J_SC) was 20.72 mA/cm², are maximum for Fe³⁺ doped SnWO₄, resulting in higher efficiency compared to undoped SnWO₄. The findings highlight the crucial role of defect engineering and Fe³⁺ doping in enhancing the properties of SnWO₄ for next-generation optoelectronic devices, such as solar cells and photodetectors. This work provides valuable insights into optimizing SnWO₄ for advanced applications through defect substitutions and doping strategies.

{"title":"Unveiling the impact of defects on Fe3+-doped Tin tungstate materials for next generation optoelectronic applications","authors":"Tejas , Shashi Pandey , Hari Mohan Rai , Kalpataru Panda , Tulika Srivastava , Sudha D. Kamath , Vikash Mishra","doi":"10.1016/j.jpcs.2025.112678","DOIUrl":"10.1016/j.jpcs.2025.112678","url":null,"abstract":"<div><div>This study explores the theoretical calculations on the optical, and electronic properties of pure and Fe<sup>3+</sup> doped SnWO<sub>4</sub>, focusing on defect engineering and its impact on optoelectronic applications. SnWO<sub>4</sub>, exhibiting two phases like α-SnWO<sub>4</sub> and β-SnWO<sub>4</sub>, is explored due to its potential in semiconductor, photocatalytic, and photovoltaic applications. Defects, such as vacancies (V<sub>Sn</sub>, V<sub>W</sub>, V<sub>O</sub>), were introduced in both pristine and Fe<sup>3+</sup> doped SnWO<sub>4</sub> systems, and their formation energies and activation energies were computed to understand their thermodynamic stability and influence on electronic properties. The results indicate that Fe<sup>3+</sup> doping alters the defect levels, reducing the formation energies, particularly for oxygen vacancies, which enhances the material's electronic and optical performance. Additionally, density of states (DOS) and energy band diagrams show the creation of new energy levels within the band gap due to Fe<sup>3+</sup> doping and defect formation, which contribute to improved charge transport and light absorption. SCAPS-1D simulations were performed to model the device performance, revealing that Fe<sup>3+</sup> doping increases both open circuit voltage (V<sub>OC</sub>) was found to be 1.54 V and short circuit current density (J<sub>SC</sub>) was 20.72 mA/cm<sup>2</sup>, are maximum for Fe<sup>3+</sup> doped SnWO<sub>4</sub>, resulting in higher efficiency compared to undoped SnWO<sub>4</sub>. The findings highlight the crucial role of defect engineering and Fe<sup>3+</sup> doping in enhancing the properties of SnWO<sub>4</sub> for next-generation optoelectronic devices, such as solar cells and photodetectors. This work provides valuable insights into optimizing SnWO<sub>4</sub> for advanced applications through defect substitutions and doping strategies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112678"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A comparative study of the interfacial bonding properties and thermodynamic properties of bcc-Fe/MeAl (Me=Ni, Ti, Fe) interfaces based on first-principles methods

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112679

Junqiang Ren , Peng Hou , Qing Gao , Qi Wang , Yaping Bai , Junchen Li , Hongtao Xue , Xuefeng Lu , Fuling Tang

Understanding the interfacial bonding and thermodynamic stability of Fe-based intermetallic is crucial for optimizing their mechanical properties and enhancing their high-temperature performance. This study employs first-principles calculations based on density functional theory (DFT) to investigate the interfacial bonding properties and thermodynamic stability of bcc-Fe/MeAl (Me = Ni, Ti, Fe) interfaces. Twelve distinct atomic stacking configurations were constructed for bcc-Fe(110)/NiAl(110), bcc-Fe(110)/TiAl(100), and bcc-Fe(110)/FeAl(110) interfaces. The interfacial adhesion work (W_ad) and interfacial energy (

γ_{int}

) were calculated to evaluate bonding strength and stability. Among all models, the T2N1 configuration of bcc-Fe(110)/NiAl(110) exhibited the highest adhesion work (3.992 J/m²) and the lowest interfacial energy (0.458 J/m²), indicating the most thermodynamically favorable structure. The electronic structure analysis revealed that the bonding at the bcc-Fe/MeAl interface is mainly composed of strong Fe–Ni and Fe–Fe interactions, with some weaker Fe–Al and Fe–Ti bonds, demonstrating both metallic and covalent characteristics. Phonon dispersion calculations confirmed the dynamic stability of the bcc-Fe(110)/NiAl(110) and bcc-Fe(110)/FeAl(110) interfaces, while bcc-Fe(110)/TiAl(100) exhibited imaginary frequencies, indicating instability. Furthermore, thermodynamic property calculations, including specific heat (C_v), entropy (S), internal energy (U), and vibrational free energy (F_vib), demonstrated that the bcc-Fe(110)/NiAl(110) system possesses superior thermodynamic properties compared to bcc-Fe(110)/FeAl(110). These findings provide theoretical guidance for the design and optimization of Fe-based intermetallic interfaces.

{"title":"A comparative study of the interfacial bonding properties and thermodynamic properties of bcc-Fe/MeAl (Me=Ni, Ti, Fe) interfaces based on first-principles methods","authors":"Junqiang Ren , Peng Hou , Qing Gao , Qi Wang , Yaping Bai , Junchen Li , Hongtao Xue , Xuefeng Lu , Fuling Tang","doi":"10.1016/j.jpcs.2025.112679","DOIUrl":"10.1016/j.jpcs.2025.112679","url":null,"abstract":"<div><div>Understanding the interfacial bonding and thermodynamic stability of Fe-based intermetallic is crucial for optimizing their mechanical properties and enhancing their high-temperature performance. This study employs first-principles calculations based on density functional theory (DFT) to investigate the interfacial bonding properties and thermodynamic stability of bcc-Fe/MeAl (Me = Ni, Ti, Fe) interfaces. Twelve distinct atomic stacking configurations were constructed for bcc-Fe(110)/NiAl(110), bcc-Fe(110)/TiAl(100), and bcc-Fe(110)/FeAl(110) interfaces. The interfacial adhesion work (W<sub>ad</sub>) and interfacial energy (<span><math><mrow><msub><mi>γ</mi><mi>int</mi></msub></mrow></math></span>) were calculated to evaluate bonding strength and stability. Among all models, the T2N1 configuration of bcc-Fe(110)/NiAl(110) exhibited the highest adhesion work (3.992 J/m<sup>2</sup>) and the lowest interfacial energy (0.458 J/m<sup>2</sup>), indicating the most thermodynamically favorable structure. The electronic structure analysis revealed that the bonding at the bcc-Fe/MeAl interface is mainly composed of strong Fe–Ni and Fe–Fe interactions, with some weaker Fe–Al and Fe–Ti bonds, demonstrating both metallic and covalent characteristics. Phonon dispersion calculations confirmed the dynamic stability of the bcc-Fe(110)/NiAl(110) and bcc-Fe(110)/FeAl(110) interfaces, while bcc-Fe(110)/TiAl(100) exhibited imaginary frequencies, indicating instability. Furthermore, thermodynamic property calculations, including specific heat (C<sub>v</sub>), entropy (S), internal energy (U), and vibrational free energy (F<sub>vib</sub>), demonstrated that the bcc-Fe(110)/NiAl(110) system possesses superior thermodynamic properties compared to bcc-Fe(110)/FeAl(110). These findings provide theoretical guidance for the design and optimization of Fe-based intermetallic interfaces.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112679"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620585","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

An investigation of the biaxial strain on structural, opto-electronic and mechanical properties of 2D GaGeTe monolayer from a theoretical perspective using DFT

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112683

Kamal Kumar , Abhishek Kumar Mishra , Ramesh Sharma , Mumtaz Manzoor , Shaimaa A.M. Abdelmohsen

Density functional theory (DFT) has been employed to study the effect of uniform biaxial strain (both tensile and compressive strain) on structural, electronic, and optical properties of GaGeTe monolayer using generalized gradient approximation. The structural characteristics are explored through the variations in interatomic distances and cell parameters, while the electronic properties are investigated through the distribution of energy states and atomic orbitals in the electronic band structure and projected density states plots. Our findings reveal that GaGeTe monolayer exhibits a semiconducting nature and this nature remains consistent in the presence of both tensile and compressive biaxial mechanical strain from ±2 % to ±5 % strain values. When the applied biaxial strain approaches ±10 %, a transition from semiconducting to metallic nature takes place. The optical properties of pristine as well as strained 2D GaGeTe monolayer are determined through epsilon.x module of Quantum Espresso (QE) simulation package within the framework of DFT. The random phase approximation (RPA) approach is considered for including local field effects. The reflectivity, absorption coefficient, and refractive index of pristine 2D GaGeTe monolayer are found to be 0.266, 0.006, and 3.14 respectively. The tensile strength and the high values of calculated elastic constants under various strain conditions confirm the mechanical stability of the GaGeTe monolayer. Our study demonstrates that the GaGeTe monolayer is a highly promising material for various optoelectronic applications.

{"title":"An investigation of the biaxial strain on structural, opto-electronic and mechanical properties of 2D GaGeTe monolayer from a theoretical perspective using DFT","authors":"Kamal Kumar , Abhishek Kumar Mishra , Ramesh Sharma , Mumtaz Manzoor , Shaimaa A.M. Abdelmohsen","doi":"10.1016/j.jpcs.2025.112683","DOIUrl":"10.1016/j.jpcs.2025.112683","url":null,"abstract":"<div><div>Density functional theory (DFT) has been employed to study the effect of uniform biaxial strain (both tensile and compressive strain) on structural, electronic, and optical properties of GaGeTe monolayer using generalized gradient approximation. The structural characteristics are explored through the variations in interatomic distances and cell parameters, while the electronic properties are investigated through the distribution of energy states and atomic orbitals in the electronic band structure and projected density states plots. Our findings reveal that GaGeTe monolayer exhibits a semiconducting nature and this nature remains consistent in the presence of both tensile and compressive biaxial mechanical strain from ±2 % to ±5 % strain values. When the applied biaxial strain approaches ±10 %, a transition from semiconducting to metallic nature takes place. The optical properties of pristine as well as strained 2D GaGeTe monolayer are determined through epsilon.x module of Quantum Espresso (QE) simulation package within the framework of DFT. The random phase approximation (RPA) approach is considered for including local field effects. The reflectivity, absorption coefficient, and refractive index of pristine 2D GaGeTe monolayer are found to be 0.266, 0.006, and 3.14 respectively. The tensile strength and the high values of calculated elastic constants under various strain conditions confirm the mechanical stability of the GaGeTe monolayer. Our study demonstrates that the GaGeTe monolayer is a highly promising material for various optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112683"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143601378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0