Pub Date : 2025-02-10DOI: 10.1016/j.physb.2025.417007
Hamza Bochaoui , Mohamed El Bouabdellati
This study investigates the structural, optical, electronic, and mechanical properties of lead-free halide perovskite RbGeCl₃ using Density Functional Theory (DFT). The material exhibits a stable cubic phase with a lattice parameter of 5.28 Å and strong light absorption in the visible range, with an absorption coefficient of 3.5 × 10⁵ cm⁻1, highlighting its potential for solar applications. Electronic properties reveal a direct bandgap of 0.92 eV (PBE) and 1.29 eV (HSE), further refined to 1.21 eV with HSE + SOC. Mechanically, RbGeCl₃ demonstrates robust stability supported by its bulk modulus and Poisson's ratio. SCAPS-1D simulations for a FTO/SnS₂/RbGeCl₃/Spiro-OMeTAD/C solar cell configuration, optimized for ETL, HTL, doping, and defect densities, achieved a power conversion efficiency of 17.51 % with a fill factor of 73.01 %. These findings position RbGeCl₃ as a promising lead-free perovskite for high-efficiency solar cells, warranting further experimental validation.
{"title":"Exploring the photovoltaic potential of RbGeCl₃ perovskite: A DFT and SCAPS-1D approach for lead-free solar cells","authors":"Hamza Bochaoui , Mohamed El Bouabdellati","doi":"10.1016/j.physb.2025.417007","DOIUrl":"10.1016/j.physb.2025.417007","url":null,"abstract":"<div><div>This study investigates the structural, optical, electronic, and mechanical properties of lead-free halide perovskite RbGeCl₃ using Density Functional Theory (DFT). The material exhibits a stable cubic phase with a lattice parameter of 5.28 Å and strong light absorption in the visible range, with an absorption coefficient of 3.5 × 10⁵ cm⁻<sup>1</sup>, highlighting its potential for solar applications. Electronic properties reveal a direct bandgap of 0.92 eV (PBE) and 1.29 eV (HSE), further refined to 1.21 eV with HSE + SOC. Mechanically, RbGeCl₃ demonstrates robust stability supported by its bulk modulus and Poisson's ratio. SCAPS-1D simulations for a FTO/SnS₂/RbGeCl₃/Spiro-OMeTAD/C solar cell configuration, optimized for ETL, HTL, doping, and defect densities, achieved a power conversion efficiency of 17.51 % with a fill factor of 73.01 %. These findings position RbGeCl₃ as a promising lead-free perovskite for high-efficiency solar cells, warranting further experimental validation.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 417007"},"PeriodicalIF":2.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387338","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-10DOI: 10.1016/j.physb.2025.417009
Dipak Oli, Hari Krishna Neupane, Ravi Kiran Neupane, Om Shree Rijal, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi, Rajendra Parajuli
We explored the multi-properties of Ti3GeC2 & Ti3SiC2 MAX phase compounds, and found them to be structurally, mechanically and dynamically stable. Similarly, an investigation of their electronic and magnetic properties showed that Ti3GeC2 possesses metallic and non-magnetic properties for GGA: PBE functional, while metallic and magnetic properties for the GGA: PBE+U functional. Furthermore, Ti3SiC2 has metallic and non-magnetic properties for both functional. Our study on the mechanical properties of these materials demonstrated properties such as significant hardness, metallic like bonding, anisotropy & crystallanity, bond stretching, brittle & stiffness quality, and high melting point. The study of optical properties of Ti3GeC2 & Ti3SiC2, showed slow rate of light propagation, high reflectivity, low transparency, and maximum optical energy loss in IR region. Based on these findings, Ti3GeC2 & Ti3SiC2 materials can be used in the field of aerospace, nuclear reactors, optoelectronics, energy storage and heating applications.
{"title":"Comprehensive study of structural, mechanical, dynamical, electronic, magnetic, and optical properties of Ti3GeC2 and Ti3SiC2 compounds via DFT approach","authors":"Dipak Oli, Hari Krishna Neupane, Ravi Kiran Neupane, Om Shree Rijal, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi, Rajendra Parajuli","doi":"10.1016/j.physb.2025.417009","DOIUrl":"10.1016/j.physb.2025.417009","url":null,"abstract":"<div><div>We explored the multi-properties of Ti<sub>3</sub>GeC<sub>2</sub> & Ti<sub>3</sub>SiC<sub>2</sub> MAX phase compounds, and found them to be structurally, mechanically and dynamically stable. Similarly, an investigation of their electronic and magnetic properties showed that Ti<sub>3</sub>GeC<sub>2</sub> possesses metallic and non-magnetic properties for GGA: PBE functional, while metallic and magnetic properties for the GGA: PBE+U functional. Furthermore, Ti<sub>3</sub>SiC<sub>2</sub> has metallic and non-magnetic properties for both functional. Our study on the mechanical properties of these materials demonstrated properties such as significant hardness, metallic like bonding, anisotropy & crystallanity, bond stretching, brittle & stiffness quality, and high melting point. The study of optical properties of Ti<sub>3</sub>GeC<sub>2</sub> & Ti<sub>3</sub>SiC<sub>2</sub>, showed slow rate of light propagation, high reflectivity, low transparency, and maximum optical energy loss in IR region. Based on these findings, Ti<sub>3</sub>GeC<sub>2</sub> & Ti<sub>3</sub>SiC<sub>2</sub> materials can be used in the field of aerospace, nuclear reactors, optoelectronics, energy storage and heating applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 417009"},"PeriodicalIF":2.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421221","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
In the present work, titanium dioxide (TiO2) doped with 1 at% of Neodymium (Nd), Iron (Fe), copper (Cu), Nd-Fe and Nd-Cu co-doping and pure TiO2 powders (800 °C) were prepared by sol-gel method. XRD spectra revealed that the TiO2 crystalline phase maintains anatase phase after Nd doping, while the introduction of transition metals does not change the original rutile crystalline phase of the pure powders, but the crystalline phases of the rare earths co-doped with the transition metals appeared to have different results. XPS clarifies the chemical state and effects of sample elements. SEM and TEM showed that Nd doping resulted in the refinement of TiO2 particles, while Fe or Cu doping resulted in significantly larger particles. Simulated visible light degradation of methylene blue showed that doping with Nd elements significantly increased the degradation efficiency, while doping with Fe and Cu had the opposite effect.
{"title":"Effects of Nd, Fe, Cu doping on crystal structure and photocatalytic properties of TiO2 powders prepared by sol-gel method","authors":"Si Yuqi , Mamatrishat Mamat , Yiliyasi Baikeli , Feng Guangwen","doi":"10.1016/j.physb.2025.417013","DOIUrl":"10.1016/j.physb.2025.417013","url":null,"abstract":"<div><div>In the present work, titanium dioxide (TiO<sub>2</sub>) doped with 1 at% of Neodymium (Nd), Iron (Fe), copper (Cu), Nd-Fe and Nd-Cu co-doping and pure TiO<sub>2</sub> powders (800 °C) were prepared by sol-gel method. XRD spectra revealed that the TiO<sub>2</sub> crystalline phase maintains anatase phase after Nd doping, while the introduction of transition metals does not change the original rutile crystalline phase of the pure powders, but the crystalline phases of the rare earths co-doped with the transition metals appeared to have different results. XPS clarifies the chemical state and effects of sample elements. SEM and TEM showed that Nd doping resulted in the refinement of TiO<sub>2</sub> particles, while Fe or Cu doping resulted in significantly larger particles. Simulated visible light degradation of methylene blue showed that doping with Nd elements significantly increased the degradation efficiency, while doping with Fe and Cu had the opposite effect.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 417013"},"PeriodicalIF":2.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143395791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-10DOI: 10.1016/j.physb.2025.417016
Kirill Tsiberkin
The study presents an analysis of pure dipolar spin waves in a one-dimensional chain under external constant magnetic field. The ‘all-to-all’ interactions are taken into account. The magnetization spectrum of an ensemble of randomly oriented chains are similar to the Pake doublet. The wave dispersion relation is obtained in terms of special Clausen function for the secular dipole terms. The full dipole interaction leads to non-analyticity of the dispersion relation in the limit of small wave numbers even in a one-dimensional case. The non-secular terms produce weak oscillations at multiple frequencies. Their contribution in whole spectrum is negligible as expected from the common magnetic resonance theory. The motion equation for spin components in weak-nonlinear case lead to the Schrodinger equation with cubic nonlinearity and nonlinear diffusion.
{"title":"Magnetization dynamics of a linear dipole chain with accounting for all-to-all interactions","authors":"Kirill Tsiberkin","doi":"10.1016/j.physb.2025.417016","DOIUrl":"10.1016/j.physb.2025.417016","url":null,"abstract":"<div><div>The study presents an analysis of pure dipolar spin waves in a one-dimensional chain under external constant magnetic field. The ‘all-to-all’ interactions are taken into account. The magnetization spectrum of an ensemble of randomly oriented chains are similar to the Pake doublet. The wave dispersion relation is obtained in terms of special Clausen function for the secular dipole terms. The full dipole interaction leads to non-analyticity of the dispersion relation in the limit of small wave numbers even in a one-dimensional case. The non-secular terms produce weak oscillations at multiple frequencies. Their contribution in whole spectrum is negligible as expected from the common magnetic resonance theory. The motion equation for spin components in weak-nonlinear case lead to the Schrodinger equation with cubic nonlinearity and nonlinear diffusion.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 417016"},"PeriodicalIF":2.8,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-08DOI: 10.1016/j.physb.2025.417008
Seram Rebika Devi, B. Indrajit Sharma
This study reports the first-principles investigation of electronic, optical and transport properties of SnTe employing three exchange-correlation potentials: local density approximation (LDA), generalized gradient approximation (GGA) and GGA with the Tran-Blaha modified Becke-Johnson (GGA + TB-mBJ) within density functional theory (DFT) using WIEN2k code. Our comparative analysis indicates that GGA yields better structural stability and the electronic band structure computed using TB-mBJ gives better result which aligns closely with the experimental result in comparison to those obtained using LDA and GGA. The initial two methods indicated a semi-metallic nature while the GGA + TB-mBJ approach demonstrated a semiconductor behavior with a band gap of 0.27 eV. We also explore optical properties including conductivity, absorption coefficient, energy loss function, optical reflectivity, refractive index and extinction coefficient under ambient conditions. Furthermore, we calculate the Seebeck coefficient, electrical conductivity and power factor across a temperature range of 300 K–1000 K using BoltzTraP2 in WIEN2k.
{"title":"First-principles calculation for electronic, optical and transport properties of SnTe: A DFT study with different exchange-correlation potentials","authors":"Seram Rebika Devi, B. Indrajit Sharma","doi":"10.1016/j.physb.2025.417008","DOIUrl":"10.1016/j.physb.2025.417008","url":null,"abstract":"<div><div>This study reports the first-principles investigation of electronic, optical and transport properties of SnTe employing three exchange-correlation potentials: local density approximation (LDA), generalized gradient approximation (GGA) and GGA with the Tran-Blaha modified Becke-Johnson (GGA + TB-mBJ) within density functional theory (DFT) using WIEN2k code. Our comparative analysis indicates that GGA yields better structural stability and the electronic band structure computed using TB-mBJ gives better result which aligns closely with the experimental result in comparison to those obtained using LDA and GGA. The initial two methods indicated a semi-metallic nature while the GGA + TB-mBJ approach demonstrated a semiconductor behavior with a band gap of 0.27 eV. We also explore optical properties including conductivity, absorption coefficient, energy loss function, optical reflectivity, refractive index and extinction coefficient under ambient conditions. Furthermore, we calculate the Seebeck coefficient, electrical conductivity and power factor across a temperature range of 300 K–1000 K using BoltzTraP2 in WIEN2k.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 417008"},"PeriodicalIF":2.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421222","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-08DOI: 10.1016/j.physb.2025.417012
Hongya Wu , Qi Shao , Ke Wu , Hao Fang , Shengjian Qin , Guanglei Zhang , Hua Fu
Ultrathin solar cells reduce material usage to reduce toxicity, efficient photonic light-trapping is required to harvest the incident light efficiently for an insufficient absorber thickness. Simultaneously, the instability induced by rising temperatures presents an urgent challenge. This work presents a metamaterial structure in which the hyperbolic metasurface component reflect infrared light while permitting visible light to pass through, thereby lowering the internal temperature of the solar cell by 20K and enhancing its lifespan. Moreover, the metamaterials absorbers enable the absorptivitty of visible light in an ultrathin solar cell (40 nm) to increase from approximately 10 % to over 95 %, thus achieving an open-circuit current density of up to 24.79 mA/cm2, comparable to that of thick devices. The results suggest that the designed metamaterials structures are highly efficient in absorbing visible light and reflecting infrared light to enhance the performance of solar cells and have great potential for application in ultrathin solar cells.
{"title":"High-performance ultrathin perovskite solar cells utilizing metamaterial-based frequency selective surfaces and absorbers","authors":"Hongya Wu , Qi Shao , Ke Wu , Hao Fang , Shengjian Qin , Guanglei Zhang , Hua Fu","doi":"10.1016/j.physb.2025.417012","DOIUrl":"10.1016/j.physb.2025.417012","url":null,"abstract":"<div><div>Ultrathin solar cells reduce material usage to reduce toxicity, efficient photonic light-trapping is required to harvest the incident light efficiently for an insufficient absorber thickness. Simultaneously, the instability induced by rising temperatures presents an urgent challenge. This work presents a metamaterial structure in which the hyperbolic metasurface component reflect infrared light while permitting visible light to pass through, thereby lowering the internal temperature of the solar cell by 20K and enhancing its lifespan. Moreover, the metamaterials absorbers enable the absorptivitty of visible light in an ultrathin solar cell (40 nm) to increase from approximately 10 % to over 95 %, thus achieving an open-circuit current density of up to 24.79 mA/cm2, comparable to that of thick devices. The results suggest that the designed metamaterials structures are highly efficient in absorbing visible light and reflecting infrared light to enhance the performance of solar cells and have great potential for application in ultrathin solar cells.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"703 ","pages":"Article 417012"},"PeriodicalIF":2.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430300","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-08DOI: 10.1016/j.physb.2025.416983
Luis Gustavo V. Gonçalves , José Pedro Rino
An effective interatomic pair potential is presented in order to describe structural and thermal properties of periclase. This potential was developed in the form of a Vashishta–Rahman interatomic potential expression, in which steric repulsion, Coulomb interaction, charge-dipole and van der Waals attraction are considered. Due to its main use as a refractory material, the main focus of the work is on the physical stability of the material at high temperatures. Results show that the proposed potential predicts a melting temperature of 3100 ± 10 K, which is in the temperature range of available experimental data. It is also shown that the proposed model represents an advancement over existing models for MgO in terms of transferability, accuracy, and computational efficiency.
{"title":"Pairwise force field for magnesium oxide atomistic simulations","authors":"Luis Gustavo V. Gonçalves , José Pedro Rino","doi":"10.1016/j.physb.2025.416983","DOIUrl":"10.1016/j.physb.2025.416983","url":null,"abstract":"<div><div>An effective interatomic pair potential is presented in order to describe structural and thermal properties of periclase. This potential was developed in the form of a Vashishta–Rahman interatomic potential expression, in which steric repulsion, Coulomb interaction, charge-dipole and van der Waals attraction are considered. Due to its main use as a refractory material, the main focus of the work is on the physical stability of the material at high temperatures. Results show that the proposed potential predicts a melting temperature of 3100 ± 10 K, which is in the temperature range of available experimental data. It is also shown that the proposed model represents an advancement over existing models for MgO in terms of transferability, accuracy, and computational efficiency.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 416983"},"PeriodicalIF":2.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387337","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-08DOI: 10.1016/j.physb.2025.416992
Bin Zou , Kexin Lv , Jiahao Xu , Shuai Feng , Guling Zhang
A sensitive and practical surface-enhanced Raman scattering (SERS) substrate, consisting of one-dimensional TiO2/Ag nanowire arrays was prepared by the high-voltage electrostatic spinning method. The fabricated substrate showed high sensitivity to the SERS signals of rhodamine 6G biomolecules, with good stability and a detection limit as low as 10−12 M. The one-dimensional composite nanostructures exhibit excellent SERS properties, with enhancement factors of 107.
{"title":"High-sensitivity SERS based on one-dimensional TiO2/Ag nanowires","authors":"Bin Zou , Kexin Lv , Jiahao Xu , Shuai Feng , Guling Zhang","doi":"10.1016/j.physb.2025.416992","DOIUrl":"10.1016/j.physb.2025.416992","url":null,"abstract":"<div><div>A sensitive and practical surface-enhanced Raman scattering (SERS) substrate, consisting of one-dimensional TiO<sub>2</sub>/Ag nanowire arrays was prepared by the high-voltage electrostatic spinning method. The fabricated substrate showed high sensitivity to the SERS signals of rhodamine 6G biomolecules, with good stability and a detection limit as low as 10<sup>−12</sup> M. The one-dimensional composite nanostructures exhibit excellent SERS properties, with enhancement factors of 10<sup>7</sup>.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"702 ","pages":"Article 416992"},"PeriodicalIF":2.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-08DOI: 10.1016/j.physb.2025.416990
Sajad Eghbali , Mehdi Boroujerdnia , Azadeh Haghighatzadeh
Ag-doped bismuth vanadate (Ag-BiVO4) nanostructures were successfully fabricated using the hydrothermal method. The effect of Ag doping was studied on the microstructural, optical, and visible-light-active photocatalytic degradation properties. Optical analysis confirmed the enhancement of the visible light absorption ability and the reduction of bandgap energy due to Ag incorporation into the crystalline lattice of BiVO4. Ag-doped BiVO4 catalysts exhibited significantly higher visible-light photocatalytic response compared to the Un-doped BiVO4 sample, indicating improved separation of photoexcited excitons. Ag-doped BiVO4 photocatalysts showed the best performance for the Ag-BiVO4-2 sample, with a degradation efficiency of 95.17 % at a pseudo-first-order kinetic constant of 0.019 min−1, 1.35 times higher than that of the Un-doped BiVO4 sample. This result suggests that the decreased bandgap energy of BiVO4 may be responsible for the enhanced photocatalytic activity. A possible photocatalytic mechanism for methylene blue degradation over Ag-doped BiVO4 was also discussed.
{"title":"Visible-light-active Ag-doped BiVO4 nanostructures: Preparation and optical and photocatalytic studies","authors":"Sajad Eghbali , Mehdi Boroujerdnia , Azadeh Haghighatzadeh","doi":"10.1016/j.physb.2025.416990","DOIUrl":"10.1016/j.physb.2025.416990","url":null,"abstract":"<div><div>Ag-doped bismuth vanadate (Ag-BiVO<sub>4</sub>) nanostructures were successfully fabricated using the hydrothermal method. The effect of Ag doping was studied on the microstructural, optical, and visible-light-active photocatalytic degradation properties. Optical analysis confirmed the enhancement of the visible light absorption ability and the reduction of bandgap energy due to Ag incorporation into the crystalline lattice of BiVO<sub>4</sub>. Ag-doped BiVO<sub>4</sub> catalysts exhibited significantly higher visible-light photocatalytic response compared to the Un-doped BiVO<sub>4</sub> sample, indicating improved separation of photoexcited excitons. Ag-doped BiVO<sub>4</sub> photocatalysts showed the best performance for the Ag-BiVO<sub>4</sub>-2 sample, with a degradation efficiency of 95.17 % at a pseudo-first-order kinetic constant of 0.019 min<sup>−1</sup>, 1.35 times higher than that of the Un-doped BiVO<sub>4</sub> sample. This result suggests that the decreased bandgap energy of BiVO<sub>4</sub> may be responsible for the enhanced photocatalytic activity. A possible photocatalytic mechanism for methylene blue degradation over Ag-doped BiVO<sub>4</sub> was also discussed.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"703 ","pages":"Article 416990"},"PeriodicalIF":2.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-08DOI: 10.1016/j.physb.2025.417005
Yu-Xia Hu , Cheng-Dong Wei , Yan-Yan Shi , Hong-Tao Xue , Fu-Ling Tang
Transition metal sulfides are regarded as one of anode candidate with great promise for lithium-ion batteries because of their relatively large theoretical specific capacity and high conductivity. But the irreversible volume dilation and dissolution of lithium polysulfide during Li+ insertion/extraction process limit their coulomb efficiency and cycle stability, and surface coating is suggested as an effective method to tackle these issues. In this study, graphene(G) coated Ni3S2 (G@Ni3S2) is theoretically constructed and the influence of G coating on electrochemical performance (Li+ storage performance) of Ni3S2 are revealed by density functional theory (DFT) calculation, the study aimed to reveal the mechanism and performance of G coating on Li+ storage performance of Ni3S2. Electronic properties and the migration of Li+ at the G/Ni3S2(110) interface and its transformed G/Li2S(110) interface during the lithiation/delithiation process are systematically studied by DFT at a micro level. The results indicate that the G coating can enhance the electrical conductivity of Ni3S2 and Li2S surface and facilitate electron transfer during electrochemical process. Internal electric field is formed at the G/Ni3S2(110) and G/Li2S(110) interface, which can facilitate the migration of Li+ at the G/Ni3S2(110) interface and G/Li2S(110) interfaces. These results will help researchers to understand the influence of G coating layer on improving Li+ storage performance of transition metal sulfide as anode materials of lithium-ions batteries.
{"title":"First-principles study of electronic properties and lithium ions conduction at graphene/Ni3S2 interface","authors":"Yu-Xia Hu , Cheng-Dong Wei , Yan-Yan Shi , Hong-Tao Xue , Fu-Ling Tang","doi":"10.1016/j.physb.2025.417005","DOIUrl":"10.1016/j.physb.2025.417005","url":null,"abstract":"<div><div>Transition metal sulfides are regarded as one of anode candidate with great promise for lithium-ion batteries because of their relatively large theoretical specific capacity and high conductivity. But the irreversible volume dilation and dissolution of lithium polysulfide during Li<sup>+</sup> insertion/extraction process limit their coulomb efficiency and cycle stability, and surface coating is suggested as an effective method to tackle these issues. In this study, graphene(G) coated Ni<sub>3</sub>S<sub>2</sub> (G@Ni<sub>3</sub>S<sub>2</sub>) is theoretically constructed and the influence of G coating on electrochemical performance (Li<sup>+</sup> storage performance) of Ni<sub>3</sub>S<sub>2</sub> are revealed by density functional theory (DFT) calculation, the study aimed to reveal the mechanism and performance of G coating on Li<sup>+</sup> storage performance of Ni<sub>3</sub>S<sub>2</sub>. Electronic properties and the migration of Li<sup>+</sup> at the G/Ni<sub>3</sub>S<sub>2</sub>(110) interface and its transformed G/Li<sub>2</sub>S(110) interface during the lithiation/delithiation process are systematically studied by DFT at a micro level. The results indicate that the G coating can enhance the electrical conductivity of Ni<sub>3</sub>S<sub>2</sub> and Li<sub>2</sub>S surface and facilitate electron transfer during electrochemical process. Internal electric field is formed at the G/Ni<sub>3</sub>S<sub>2</sub>(110) and G/Li<sub>2</sub>S(110) interface, which can facilitate the migration of Li<sup>+</sup> at the G/Ni<sub>3</sub>S<sub>2</sub>(110) interface and G/Li<sub>2</sub>S(110) interfaces. These results will help researchers to understand the influence of G coating layer on improving Li<sup>+</sup> storage performance of transition metal sulfide as anode materials of lithium-ions batteries.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"701 ","pages":"Article 417005"},"PeriodicalIF":2.8,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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