Pub Date : 2024-11-12DOI: 10.1016/j.jpcs.2024.112446
Ibrahim Mahariq , Rohit Sharma , Anjan Kumar , Krunal Vaghela , Rekha M. M , Lokesh Verma , M Ravi Kumar , Maythum Ali Shallan , Abdulrahman A. Almehizia
The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC3QDs). Results showed chemical activity values of −5.512 eV for nitrogen-doped and −3.971 eV for phosphorus-doped BC3QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC3QDs also displayed HOMO and LUMO energy levels (−5.373 eV and −2.103 eV, respectively) that are closer to TiO2 and I−/I3−, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC3QDs’ efficiency (72.34 %) was impacted by rapid non-radiative recombination. These insights can guide the design of BC3QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting.
{"title":"Doping effects on boron carbide quantum dots for solar cells application: DFT study","authors":"Ibrahim Mahariq , Rohit Sharma , Anjan Kumar , Krunal Vaghela , Rekha M. M , Lokesh Verma , M Ravi Kumar , Maythum Ali Shallan , Abdulrahman A. Almehizia","doi":"10.1016/j.jpcs.2024.112446","DOIUrl":"10.1016/j.jpcs.2024.112446","url":null,"abstract":"<div><div>The DFT method was used to explore the photovoltaic properties of nitrogen- and phosphorus-doped boron carbide quantum dots (BC<sub>3</sub>QDs). Results showed chemical activity values of −5.512 eV for nitrogen-doped and −3.971 eV for phosphorus-doped BC<sub>3</sub>QDs, with nitrogen-doped samples exhibiting higher chemical activity. Doping introduced mid-gap states, causing a red shift in the absorption spectra of 106 nm for nitrogen and 118 nm for phosphorus doping. Nitrogen doping (N-doping) enhanced charge transfer capabilities compared to phosphorus doping (P-doping). The nitrogen-doped BC<sub>3</sub>QDs also displayed HOMO and LUMO energy levels (−5.373 eV and −2.103 eV, respectively) that are closer to TiO<sub>2</sub> and I<sup>−</sup>/I<sub>3</sub><sup>−</sup>, making them more compatible for solar cell applications by increasing electron injection, fill factor, light collection efficiency, and open-circuit voltage. Despite an improved energy conversion potential, the N-doped BC<sub>3</sub>QDs’ efficiency (72.34 %) was impacted by rapid non-radiative recombination. These insights can guide the design of BC<sub>3</sub>QDs in solar energy applications, photocatalytic devices, and QD nano-composites for energy harvesting.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112446"},"PeriodicalIF":4.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703534","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}
Pub Date : 2024-11-09DOI: 10.1016/j.jpcs.2024.112439
K.R. Hariprasath , M. Priyadharshini , P. Shanmugam , P. Balaji , R. Thangappan , T. Pazhanivel
Herein we have designed a nickel-based tungsten oxide as a cathode material for hybrid supercapacitor owing to its better theoretical capacitance values. However, the material lacks good conducting behaviour and rate capability which affect its extensive utilisation as electrode material. In order to overcome the defects heterostructure composite was designed to enhance its electrochemical behaviour. The prepared materials were characterised with several physiochemical and electrochemical techniques. The ternary nanocomposite has portrayed cube like morphology with mesoporous nature. In specific, the ternary composite in three electrode cell have delivered a high specific capacitance of 819 F/g at 1 A/g when compared to other materials and retained a initial capacitance of 91 % after 5000 charge discharge cycles. Then an asymmetric hybrid supercapacitor with NiWO4/Co3O4/g-C3N4 as positive electrode and rGO as negative electrode in 3 M PVA-KOH electrolyte using Swagelok cell was assembled. The fabricated device exhibited a specific capacitance of about 113 F/g at 1 A/g in the potential of 1.4V with a specific energy of 35 Wh/kg at an specific power of 1500 W/kg. Further the device exhibited a better cycle life of 93 % even after 10000 cycles. Thus, the transition metal tungstate based heterostructure could be employed as a potential electrode material for efficient supercapacitors.
{"title":"Rational design of mesoporous NiWO4 / Co3O4/ g-C3N4 based heterostructure for high performance asymmetric supercapacitors","authors":"K.R. Hariprasath , M. Priyadharshini , P. Shanmugam , P. Balaji , R. Thangappan , T. Pazhanivel","doi":"10.1016/j.jpcs.2024.112439","DOIUrl":"10.1016/j.jpcs.2024.112439","url":null,"abstract":"<div><div>Herein we have designed a nickel-based tungsten oxide as a cathode material for hybrid supercapacitor owing to its better theoretical capacitance values. However, the material lacks good conducting behaviour and rate capability which affect its extensive utilisation as electrode material. In order to overcome the defects heterostructure composite was designed to enhance its electrochemical behaviour. The prepared materials were characterised with several physiochemical and electrochemical techniques. The ternary nanocomposite has portrayed cube like morphology with mesoporous nature. In specific, the ternary composite in three electrode cell have delivered a high specific capacitance of 819 F/g at 1 A/g when compared to other materials and retained a initial capacitance of 91 % after 5000 charge discharge cycles. Then an asymmetric hybrid supercapacitor with NiWO<sub>4</sub>/Co<sub>3</sub>O<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub> as positive electrode and rGO as negative electrode in 3 M PVA-KOH electrolyte using Swagelok cell was assembled. The fabricated device exhibited a specific capacitance of about 113 F/g at 1 A/g in the potential of 1.4V with a specific energy of 35 Wh/kg at an specific power of 1500 W/kg. Further the device exhibited a better cycle life of 93 % even after 10000 cycles. Thus, the transition metal tungstate based heterostructure could be employed as a potential electrode material for efficient supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112439"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653065","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}
Pub Date : 2024-11-09DOI: 10.1016/j.jpcs.2024.112448
Md. Raton Ali, Tanvir Mahtab Khan, Nurjahan-Ara, Sheikh Rashel Al Ahmed
Cu2ZnSnS4 (CZTS) has been taken as an encouraging absorber material for photovoltaic (PV) device applications due to its earth-abundant composition, favorable bandgap, and non-toxicity. However, the recombination losses at both front and back interfaces in the heterojunction CZTS solar cells provide poor efficiency and open-circuit voltage (Voc). In this study, we have designed and investigated heterojunction CZTS-based solar cell employing Cu2NiSnS4 (CNTS) as hole transport layer (HTL) and tungsten disulfide (WS2) as buffer layer. A novel solar cell structure of Ni/CNTS/CZTS/WS2/FTO/Al has been designed numerically by utilizing the one-dimensional solar cell capacitance simulator (SCAPS-1D). At first, we have verified an experimental structure (Mo/CZTS/CdS/ZnO) with conversion efficiency of 8.38 % without HTL numerically with the help of the SCAPS-1D simulator for the validation purposes. A comparison of the PV performances among different HTLs is provided. It is revealed that the addition of HTL at rear side of the CZTS cell minimizes the carrier recombination, thus improving the device outputs. Also, the lower lattice mismatch between the proposed CNTS HTL and CZTS absorber compared to other HTLs further results in better performances. In addition, a ‘spike like’ band orientation at the CZTS/WS2 interface helps to increase PV outputs by reducing the carrier recombination loss. The output of proposed CZTS heterojunction TFSC is further examined by changing different parameters including thickness, doping concentration, bulk and interface defect densities, temperature, cell resistances, and metal work function. In this work, an optimized thickness for CZTS absorber is found to be 1.0 μm for the cost-effective PV device. A maximum efficiency of 30.26 % including Voc of 1.08 V, short-circuit current density (Jsc) of 31.75 mA/cm2, and fill-factor (FF) of 88.04 % is achieved numerically. Therefore, these findings will help to researchers for designing Cd-free, low-cost, environmentally friendly, and highly efficient CZTS heterojunction TFSC.
{"title":"Numerical simulation to optimize the photovoltaic performances of Cu2ZnSnS4 solar cell with Cu2NiSnS4 as hole transport layer","authors":"Md. Raton Ali, Tanvir Mahtab Khan, Nurjahan-Ara, Sheikh Rashel Al Ahmed","doi":"10.1016/j.jpcs.2024.112448","DOIUrl":"10.1016/j.jpcs.2024.112448","url":null,"abstract":"<div><div>Cu<sub>2</sub>ZnSnS<sub>4</sub> (CZTS) has been taken as an encouraging absorber material for photovoltaic (PV) device applications due to its earth-abundant composition, favorable bandgap, and non-toxicity. However, the recombination losses at both front and back interfaces in the heterojunction CZTS solar cells provide poor efficiency and open-circuit voltage (V<sub>oc</sub>). In this study, we have designed and investigated heterojunction CZTS-based solar cell employing Cu<sub>2</sub>NiSnS<sub>4</sub> (CNTS) as hole transport layer (HTL) and tungsten disulfide (WS<sub>2</sub>) as buffer layer. A novel solar cell structure of Ni/CNTS/CZTS/WS<sub>2</sub>/FTO/Al has been designed numerically by utilizing the one-dimensional solar cell capacitance simulator (SCAPS-1D). At first, we have verified an experimental structure (Mo/CZTS/CdS/ZnO) with conversion efficiency of 8.38 % without HTL numerically with the help of the SCAPS-1D simulator for the validation purposes. A comparison of the PV performances among different HTLs is provided. It is revealed that the addition of HTL at rear side of the CZTS cell minimizes the carrier recombination, thus improving the device outputs. Also, the lower lattice mismatch between the proposed CNTS HTL and CZTS absorber compared to other HTLs further results in better performances. In addition, a ‘spike like’ band orientation at the CZTS/WS<sub>2</sub> interface helps to increase PV outputs by reducing the carrier recombination loss. The output of proposed CZTS heterojunction TFSC is further examined by changing different parameters including thickness, doping concentration, bulk and interface defect densities, temperature, cell resistances, and metal work function. In this work, an optimized thickness for CZTS absorber is found to be 1.0 μm for the cost-effective PV device. A maximum efficiency of 30.26 % including V<sub>oc</sub> of 1.08 V, short-circuit current density (J<sub>sc</sub>) of 31.75 mA/cm<sup>2</sup>, and fill-factor (FF) of 88.04 % is achieved numerically. Therefore, these findings will help to researchers for designing Cd-free, low-cost, environmentally friendly, and highly efficient CZTS heterojunction TFSC.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112448"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653063","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}
Pub Date : 2024-11-08DOI: 10.1016/j.jpcs.2024.112442
Fatima Elhamra , Mourad Rougab , Ahmed Gueddouh
This study presents first-principles computations to explore the structural, electronic, optical, elastic, vibrational, and thermodynamic properties of Aluminum Nitride (AlN) doped with the transition metals Chromium (Cr) and Iron (Fe) in the rocksalt structure. Using spin-polarized density functional theory (DFT) within the CASTEP code, we applied GGA-PBE, GGA + U, and HSE06 approximations for exchange-correlation functions. Our results reveal that Cr doping transforms AlN into a dilute magnetic semiconductor (DMS), while Fe doping induces a transition to a metallic state. Both Al0.₇₅Cr₀.₂₅N and Al₀.₇₅Fe₀.₂₅N exhibit strong covalent bonding, contributing to enhanced hardness. The substantial increase in static dielectric constant and refractive index suggests strong optical responses. Furthermore, our analysis confirms the mechanical and dynamic stability of these compounds. Al₀.₇₅Cr₀.₂₅N is a promising candidate for electronic and spintronic applications, whereas Al₀.₇₅Fe₀.₂₅N, with its high conductivity, is well-suited for magnetic storage devices and electrical contacts. Our findings for AlN are consistent with prior theoretical and experimental data, while the results for Al₀.₇₅Cr₀.₂₅N and Al₀.₇₅Fe₀.₂₅N offer novel insights for future research.
{"title":"Theoretical investigation of transition metal (Cr, Fe)-Doped AlN in a rocksalt structure: A DFT study on physical properties","authors":"Fatima Elhamra , Mourad Rougab , Ahmed Gueddouh","doi":"10.1016/j.jpcs.2024.112442","DOIUrl":"10.1016/j.jpcs.2024.112442","url":null,"abstract":"<div><div>This study presents first-principles computations to explore the structural, electronic, optical, elastic, vibrational, and thermodynamic properties of Aluminum Nitride (AlN) doped with the transition metals Chromium (Cr) and Iron (Fe) in the rocksalt structure. Using spin-polarized density functional theory (DFT) within the CASTEP code, we applied GGA-PBE, GGA + U, and HSE06 approximations for exchange-correlation functions. Our results reveal that Cr doping transforms AlN into a dilute magnetic semiconductor (DMS), while Fe doping induces a transition to a metallic state. Both Al<sub>0</sub>.₇₅Cr₀.₂₅N and Al₀.₇₅Fe₀.₂₅N exhibit strong covalent bonding, contributing to enhanced hardness. The substantial increase in static dielectric constant and refractive index suggests strong optical responses. Furthermore, our analysis confirms the mechanical and dynamic stability of these compounds. Al₀.₇₅Cr₀.₂₅N is a promising candidate for electronic and spintronic applications, whereas Al₀.₇₅Fe₀.₂₅N, with its high conductivity, is well-suited for magnetic storage devices and electrical contacts. Our findings for AlN are consistent with prior theoretical and experimental data, while the results for Al₀.₇₅Cr₀.₂₅N and Al₀.₇₅Fe₀.₂₅N offer novel insights for future research.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112442"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653021","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}
Pub Date : 2024-11-08DOI: 10.1016/j.jpcs.2024.112445
Lingling Xie , Yu Niu , Limin Zhu , Qing Han , Xuejing Qiu , Xiaoyu Cao
LiV3O8 (LVO), a prominent layered oxide that has been extensively studied in lithium-ion batteries (LIBs), faces several challenges such as insufficient conductivity, irreversible phase transitions, structural collapse, and capacity degradation during charge-discharge cycles. These obstacles are further exacerbated in the context of sodium-ion batteries (SIBs), resulting in compromised cycle stability and rate performance, thereby hindering its application in SIBs. In this research, LVO/CQDs composites were efficiently prepared via a facile sonochemical method using carbon quantum dots (CQDs) modification. The uniform dispersion of CQDs on the LVO surface, while preserving its bulk structure, enhances electronic conductivity and cycle stability, Coulombic efficiency, and rate capability through morphology and dimensional optimization. In particular, the LVO/10%CQDs cathode exhibits an initial discharge capacity of approximately 185.4 mAh g−1 at 30 mA g−1 and retains 116.5 mAh g−1 after 250 cycles, demonstrating remarkable cycling stability and rate capability. The integration of CQDs boosts the conductivity of LVO, reduces the internal resistance, increases the pseudo-capacitance contribution, enhances the Na+ diffusion coefficient, and significantly improves the electrochemical performance. Overall, this research presents a viable surface modification approach to enhance the electrochemical performance of layered metal oxides, potentially alleviating the challenges faced by LVO in SIBs.
LiV3O8（LVO）是一种突出的层状氧化物，在锂离子电池（LIB）中得到了广泛的研究，但它面临着一些挑战，如导电性不足、不可逆相变、结构坍塌以及充放电循环过程中的容量衰减。在钠离子电池（SIB）中，这些障碍进一步加剧，导致循环稳定性和速率性能受到影响，从而阻碍了其在 SIB 中的应用。本研究采用碳量子点（CQDs）改性，通过简便的声化学方法高效制备了 LVO/CQDs 复合材料。CQDs 在 LVO 表面均匀分散，同时保留了其主体结构，通过形貌和尺寸优化，增强了电子导电性和循环稳定性、库仑效率和速率能力。其中，LVO/10%CQDs 阴极在 30 mA g-1 条件下的初始放电容量约为 185.4 mAh g-1，循环 250 次后仍能保持 116.5 mAh g-1，显示出显著的循环稳定性和速率能力。CQDs 的集成提高了 LVO 的电导率，降低了内阻，增加了伪电容贡献，提高了 Na+ 扩散系数，显著改善了电化学性能。总之，这项研究提出了一种可行的表面改性方法来提高层状金属氧化物的电化学性能，从而有可能缓解 LVO 在 SIB 中面临的挑战。
{"title":"Surface engineering of LiV3O8 with carbon quantum dots for enhanced electrochemical performance in sodium ion batteries","authors":"Lingling Xie , Yu Niu , Limin Zhu , Qing Han , Xuejing Qiu , Xiaoyu Cao","doi":"10.1016/j.jpcs.2024.112445","DOIUrl":"10.1016/j.jpcs.2024.112445","url":null,"abstract":"<div><div>LiV<sub>3</sub>O<sub>8</sub> (LVO), a prominent layered oxide that has been extensively studied in lithium-ion batteries (LIBs), faces several challenges such as insufficient conductivity, irreversible phase transitions, structural collapse, and capacity degradation during charge-discharge cycles. These obstacles are further exacerbated in the context of sodium-ion batteries (SIBs), resulting in compromised cycle stability and rate performance, thereby hindering its application in SIBs. In this research, LVO/CQDs composites were efficiently prepared via a facile sonochemical method using carbon quantum dots (CQDs) modification. The uniform dispersion of CQDs on the LVO surface, while preserving its bulk structure, enhances electronic conductivity and cycle stability, Coulombic efficiency, and rate capability through morphology and dimensional optimization. In particular, the LVO/10%CQDs cathode exhibits an initial discharge capacity of approximately 185.4 mAh g<sup>−1</sup> at 30 mA g<sup>−1</sup> and retains 116.5 mAh g<sup>−1</sup> after 250 cycles, demonstrating remarkable cycling stability and rate capability. The integration of CQDs boosts the conductivity of LVO, reduces the internal resistance, increases the pseudo-capacitance contribution, enhances the Na<sup>+</sup> diffusion coefficient, and significantly improves the electrochemical performance. Overall, this research presents a viable surface modification approach to enhance the electrochemical performance of layered metal oxides, potentially alleviating the challenges faced by LVO in SIBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112445"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653025","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}
Pub Date : 2024-11-08DOI: 10.1016/j.jpcs.2024.112431
Yusuf Zuntu Abdullahi , Ikram Djebablia , Sohail Ahmad
<div><div>Embedding foreign atoms into porous two-dimensional (2D) materials has emerged as a promising strategy to tailor their electronic, magnetic, and adsorption properties, enabling promising applications in energy storage and spintronics devices. In this work, spin-polarized density functional theory (DFT) calculations were employed to investigate the ground state properties and hydrogen (H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) storage of interstitially X = As and Sb atom doped <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> (<span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span>) graphenylene monolayers. The resulting <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span> (X = As, Sb) monolayers exhibit very good mechanical, dynamical, and thermal stabilities with antiferromagnetic (AFM) ground states. Electronic structure calculations reveal AFM semiconducting behavior for both monolayers, with indirect/direct band gaps of 0.71/0.60 eV (PBE) and 2.19/2.14 eV (HSE06) for <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>s</mi></mrow></math></span>/<span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>S</mi><mi>b</mi></mrow></math></span>, respectively. All <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span> monolayers exhibit an in-plane easy magnetization axis. The obtained Berezinskii–Kosterlitz–Thouless transition (BKT) temperature value of <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>S</mi><mi>b</mi></mrow></math></span> monolayer is 268.74 K. Furthermore, the H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> storage capabilities of these <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span> monolayers were examined. We find that <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>s</mi></mrow></math></span> and <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>S</mi><mi>b</mi></mrow></math></span> monolayers can each adsorb up to 48H<span><math><msub><mrow
{"title":"Novel B6P6X (X=As, Sb) monolayers for antiferromagnetic spintronics and hydrogen storage","authors":"Yusuf Zuntu Abdullahi , Ikram Djebablia , Sohail Ahmad","doi":"10.1016/j.jpcs.2024.112431","DOIUrl":"10.1016/j.jpcs.2024.112431","url":null,"abstract":"<div><div>Embedding foreign atoms into porous two-dimensional (2D) materials has emerged as a promising strategy to tailor their electronic, magnetic, and adsorption properties, enabling promising applications in energy storage and spintronics devices. In this work, spin-polarized density functional theory (DFT) calculations were employed to investigate the ground state properties and hydrogen (H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) storage of interstitially X = As and Sb atom doped <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub></mrow></math></span> (<span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span>) graphenylene monolayers. The resulting <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span> (X = As, Sb) monolayers exhibit very good mechanical, dynamical, and thermal stabilities with antiferromagnetic (AFM) ground states. Electronic structure calculations reveal AFM semiconducting behavior for both monolayers, with indirect/direct band gaps of 0.71/0.60 eV (PBE) and 2.19/2.14 eV (HSE06) for <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>s</mi></mrow></math></span>/<span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>S</mi><mi>b</mi></mrow></math></span>, respectively. All <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span> monolayers exhibit an in-plane easy magnetization axis. The obtained Berezinskii–Kosterlitz–Thouless transition (BKT) temperature value of <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>S</mi><mi>b</mi></mrow></math></span> monolayer is 268.74 K. Furthermore, the H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> storage capabilities of these <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>X</mi></mrow></math></span> monolayers were examined. We find that <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>A</mi><mi>s</mi></mrow></math></span> and <span><math><mrow><msub><mrow><mi>B</mi></mrow><mrow><mn>6</mn></mrow></msub><msub><mrow><mi>P</mi></mrow><mrow><mn>6</mn></mrow></msub><mi>S</mi><mi>b</mi></mrow></math></span> monolayers can each adsorb up to 48H<span><math><msub><mrow","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112431"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653428","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}
Pub Date : 2024-11-08DOI: 10.1016/j.jpcs.2024.112444
B.R. Anusha , Udayabhanu , S. Appu , Fahd Alharethy , G. Srinivas Reddy , Abhijna , M.A. Sangamesha , G. Nagaraju , S. Girish Kumar , K. Prashantha
This study investigates a Type-I CoNi₂S₄/MoS₂ (CM)nanocomposite as an efficient photocatalyst for sustainable water treatment. Combining the catalytic stability of CoNi₂S₄ with the superior light absorption of MoS₂, the nanocomposite exhibits enhanced photocatalytic performance. Structural analysis through X-ray diffraction (XRD) and high-resolution electron microscopy (HREM) confirmed the successful formation of the CoNi₂S₄/MoS₂ heterojunction. The bandgap of the 25 % CoNi₂S₄/MoS₂ composite was tuned from 2.2 eV to 2.0 eV, improving visible light absorption. Photoluminescence (PL) and UV analyses demonstrated reduced electron-hole recombination, contributing to the composite's enhanced activity. Under visible light, the CoNi₂S₄/MoS₂ photocatalyst achieved complete MB dye degradation within 90 min, outperforming other samples. The efficient charge separation in the heterojunction, with electrons moving from MoS₂ to CoNi₂S₄ and holes in the opposite direction, was key to its superior photocatalytic efficiency. This makes CoNi₂S₄/MoS₂ a promising material for environmental applications.
本研究探讨了一种 I 型 CoNi₂S₄/MoS₂（CM）纳米复合材料，作为一种高效光催化剂用于可持续水处理。结合 CoNi₂S₄的催化稳定性和 MoS₂的优异光吸收性，该纳米复合材料表现出更强的光催化性能。通过 X 射线衍射（XRD）和高分辨率电子显微镜（HREM）进行的结构分析证实了 CoNi₂S₄/MoS₂ 异质结的成功形成。25% CoNi₂S₄/MoS₂复合材料的带隙从 2.2 eV 调整到 2.0 eV，从而改善了对可见光的吸收。光致发光（PL）和紫外分析表明，电子-空穴重组减少，从而提高了复合材料的活性。在可见光下，CoNi₂S₄/MoS₂光催化剂能在 90 分钟内完全降解 MB 染料，性能优于其他样品。在异质结中，电子从 MoS₂移动到 CoNi₂S₄，而空穴则反向移动，这种高效的电荷分离是其光催化效率出众的关键。这使得 CoNi₂S₄/MoS₂成为一种很有前景的环境应用材料。
{"title":"Enhanced charge carrier separation in stable Type-1 CoNi2S4/MoS2 nanocomposite photocatalyst for sustainable water treatment","authors":"B.R. Anusha , Udayabhanu , S. Appu , Fahd Alharethy , G. Srinivas Reddy , Abhijna , M.A. Sangamesha , G. Nagaraju , S. Girish Kumar , K. Prashantha","doi":"10.1016/j.jpcs.2024.112444","DOIUrl":"10.1016/j.jpcs.2024.112444","url":null,"abstract":"<div><div>This study investigates a Type-I CoNi₂S₄/MoS₂ (CM)nanocomposite as an efficient photocatalyst for sustainable water treatment. Combining the catalytic stability of CoNi₂S₄ with the superior light absorption of MoS₂, the nanocomposite exhibits enhanced photocatalytic performance. Structural analysis through X-ray diffraction (XRD) and high-resolution electron microscopy (HREM) confirmed the successful formation of the CoNi₂S₄/MoS₂ heterojunction. The bandgap of the 25 % CoNi₂S₄/MoS₂ composite was tuned from 2.2 eV to 2.0 eV, improving visible light absorption. Photoluminescence (PL) and UV analyses demonstrated reduced electron-hole recombination, contributing to the composite's enhanced activity. Under visible light, the CoNi₂S₄/MoS₂ photocatalyst achieved complete MB dye degradation within 90 min, outperforming other samples. The efficient charge separation in the heterojunction, with electrons moving from MoS₂ to CoNi₂S₄ and holes in the opposite direction, was key to its superior photocatalytic efficiency. This makes CoNi₂S₄/MoS₂ a promising material for environmental applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112444"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142703532","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}
Pub Date : 2024-11-07DOI: 10.1016/j.jpcs.2024.112443
Mohamed J. Saadh , Ali Basem , Jayanti Makasana , Pawan Sharma , Luma Hussain Saleh , Abhishek Kumar , Tariq J Al-Musawi , I. Alrekabi , Abdulrahman A. Almehizia
Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC3) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC3 and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC3 and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO2 and CO. Among the studied heterostructures, GNC3I demonstrated higher adsorption energy (Eads), with values of approximately −0.283 and −0.491 eV when exposed to SO2 and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (Eg) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO2 gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (Eads) values for CO gas compared to SO2 gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO2 gas rather than carbon monoxide gas molecules.
{"title":"Electrical and work function-based chemical gas sensors utilizing NC3 and graphene combination","authors":"Mohamed J. Saadh , Ali Basem , Jayanti Makasana , Pawan Sharma , Luma Hussain Saleh , Abhishek Kumar , Tariq J Al-Musawi , I. Alrekabi , Abdulrahman A. Almehizia","doi":"10.1016/j.jpcs.2024.112443","DOIUrl":"10.1016/j.jpcs.2024.112443","url":null,"abstract":"<div><div>Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC<sub>3</sub>) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC<sub>3</sub> and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC<sub>3</sub> and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO<sub>2</sub> and CO. Among the studied heterostructures, GNC<sub>3</sub>I demonstrated higher adsorption energy (E<sub>ads</sub>), with values of approximately −0.283 and −0.491 eV when exposed to SO<sub>2</sub> and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (E<sub>g</sub>) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO<sub>2</sub> gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (E<sub>ads</sub>) values for CO gas compared to SO<sub>2</sub> gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO<sub>2</sub> gas rather than carbon monoxide gas molecules.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112443"},"PeriodicalIF":4.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653429","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}
Pub Date : 2024-11-06DOI: 10.1016/j.jpcs.2024.112441
Mohammad Qasemnazhand , Farhad Khoeini , Mohammad Amir Bazrafshan , Ahmad I. Ayesh
Molecular bridges are opening up exciting new applications in diverse fields, improving the efficiency of conductive inks, enhancing the performance of devices such as organic light-emitting diodes and low-cost solar cells, and advancing the development of highly sensitive sensors, chemical reactions, drug delivery systems, and more. In this paper, we study the electron transport properties of a C80H20 fulleryne (dodecahedryne) connected to two cumulene electrodes. Using density functional theory (DFT), we determine the optimal molecular bridge structure. Based on the IR vibration spectra, different stable phases of the molecular bridge are obtained. The corresponding tight-binding (TB) parameters of the cage are obtained by assigning appropriate values of the length and type of bonds for the fulleryne cage through matching the HOMO-LUMO gap between the DFT calculations and the TB parameters. The electron transport for the desired structures is investigated using the obtained tight-binding parameters and the non-equilibrium Green's function (NEGF) method. Finally, it is concluded that among the five possible configurations for the cumulene-dodecahedryne -cumulene molecular bridge, only one specific configuration—where the electrodes are one edge apart—exhibits metallic behavior, while other positions act as insulators. In addition, the system exhibits quantum phase transitions from metal to semiconductor and from insulator to metal in the presence of critical electric fields. The ability to control quantum phase transitions in these molecular systems can be leveraged to develop qubits for quantum computing. The unique properties can be utilized to design advanced molecular electronic devices.
{"title":"Electron transport and quantum phase transitions in cumulene-connected C80H20 fulleryne: DFT and tight-binding studies","authors":"Mohammad Qasemnazhand , Farhad Khoeini , Mohammad Amir Bazrafshan , Ahmad I. Ayesh","doi":"10.1016/j.jpcs.2024.112441","DOIUrl":"10.1016/j.jpcs.2024.112441","url":null,"abstract":"<div><div>Molecular bridges are opening up exciting new applications in diverse fields, improving the efficiency of conductive inks, enhancing the performance of devices such as organic light-emitting diodes and low-cost solar cells, and advancing the development of highly sensitive sensors, chemical reactions, drug delivery systems, and more. In this paper, we study the electron transport properties of a C<sub>80</sub>H<sub>20</sub> fulleryne (dodecahedryne) connected to two cumulene electrodes. Using density functional theory (DFT), we determine the optimal molecular bridge structure. Based on the IR vibration spectra, different stable phases of the molecular bridge are obtained. The corresponding tight-binding (TB) parameters of the cage are obtained by assigning appropriate values of the length and type of bonds for the fulleryne cage through matching the HOMO-LUMO gap between the DFT calculations and the TB parameters. The electron transport for the desired structures is investigated using the obtained tight-binding parameters and the non-equilibrium Green's function (NEGF) method. Finally, it is concluded that among the five possible configurations for the cumulene-dodecahedryne -cumulene molecular bridge, only one specific configuration—where the electrodes are one edge apart—exhibits metallic behavior, while other positions act as insulators. In addition, the system exhibits quantum phase transitions from metal to semiconductor and from insulator to metal in the presence of critical electric fields. The ability to control quantum phase transitions in these molecular systems can be leveraged to develop qubits for quantum computing. The unique properties can be utilized to design advanced molecular electronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112441"},"PeriodicalIF":4.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653427","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}
Pub Date : 2024-11-06DOI: 10.1016/j.jpcs.2024.112407
Shahid Alam , Amina Urooj , Muhammad Zahir Iqbal , Ahmed M. Fouda , Hosameldin Helmy Hegazy , Nacer Badi
{"title":"Corrigendum to the article titled “Enhanced energy storage performance of copper intercalated redox active 1, 2, 4, 5-benzene-tetracarboxylic Acid organic framework” [Journal of Physics and Chemistry of Solids 193 (2024) 112175 https://doi.org/10.1016/j.jpcs.2024.112175]","authors":"Shahid Alam , Amina Urooj , Muhammad Zahir Iqbal , Ahmed M. Fouda , Hosameldin Helmy Hegazy , Nacer Badi","doi":"10.1016/j.jpcs.2024.112407","DOIUrl":"10.1016/j.jpcs.2024.112407","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112407"},"PeriodicalIF":4.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654903","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}
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