Chemical Physics最新文献

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Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112720

Yan Zhang, Yong-Sen Yang, Yu-Fei Luo, Jia-Hui Li, Shu-Zhuan Sun, Li Duan

We investigate a SnC/InP heterostructure using first-principles calculation. The most stabilized C3 configuration belongs to a type-II band alignment with a smaller bandgap of 1.06 eV than those of 1.79 eV and 1.75 eV for InP and SnC monolayers respectively. The electrons migrate from SnC side to InP side, generating a built-in electric field from SnC to InP and band edge bending at the interface. Combining this small bandgap and the band edge offset demonstrates that the photogenerated carriers are transported along a direct Z-scheme pathway. Furthermore, the free energy of the hydrogen evolution reaction exhibits a negative value, implying that hydrogen can be spontaneously reduced. At the same time, the oxygen evolution reaction also becomes thermodynamically spontaneous upon applying an external potential 3.08 V. The SnC/InP heterostructure exhibits broad light absorption with peak value up to 3.86 × 10⁵ cm⁻¹ at 2.9 eV in the visible light region. In addition, the higher solar-to‑hydrogen efficiency 15.35 %, strong catalytic activity under acidic, neutral and alkaline environments as well as large strain range from −4 % to 4 % confirm the tremendous potential of the SnC/InP heterostructure in photocatalytic overall water-splitting.

{"title":"Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity","authors":"Yan Zhang, Yong-Sen Yang, Yu-Fei Luo, Jia-Hui Li, Shu-Zhuan Sun, Li Duan","doi":"10.1016/j.chemphys.2025.112720","DOIUrl":"10.1016/j.chemphys.2025.112720","url":null,"abstract":"<div><div>We investigate a SnC/InP heterostructure using first-principles calculation. The most stabilized C3 configuration belongs to a type-II band alignment with a smaller bandgap of 1.06 eV than those of 1.79 eV and 1.75 eV for InP and SnC monolayers respectively. The electrons migrate from SnC side to InP side, generating a built-in electric field from SnC to InP and band edge bending at the interface. Combining this small bandgap and the band edge offset demonstrates that the photogenerated carriers are transported along a direct <em>Z</em>-scheme pathway. Furthermore, the free energy of the hydrogen evolution reaction exhibits a negative value, implying that hydrogen can be spontaneously reduced. At the same time, the oxygen evolution reaction also becomes thermodynamically spontaneous upon applying an external potential 3.08 V. The SnC/InP heterostructure exhibits broad light absorption with peak value up to 3.86 × 10<sup>5</sup> cm<sup>−1</sup> at 2.9 eV in the visible light region. In addition, the higher solar-to‑hydrogen efficiency 15.35 %, strong catalytic activity under acidic, neutral and alkaline environments as well as large strain range from −4 % to 4 % confirm the tremendous potential of the SnC/InP heterostructure in photocatalytic overall water-splitting.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112720"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112717

Fahim Ahmed , Mushtaq Ali , Farhan Yousaf , Najam Ul Hassan , Yasir Altaf

Comprehensive analysis of X₂PtCl₆ (X = K, Cs, Rb) is presented through a first principle approach. We have explored the structural, electronic, thermoelectric and optical properties of these compounds. All the compounds exhibit direct band gaps at Γ symmetry point. The bandgap values of 1.52 eV, 1.49 eV and 1.39 eV were observed for Rb₂PtCl₆, Cs₂PtCl₆, and K₂PtCl₆, compositions respectively. Highest ZT values of 0.31 was observed around 900 K. This enhancement in TE properties corresponds to the optimal band gap and large negative Seebeck coefficient values obtained through systematic replacement of Rb with K. Dielectric constant graphs show the majority of the peaks were observed in the visible and Ultraviolet regions. Other promising optical properties were observed which include high absorption coefficient and optical conductivity and low reflectivity (about 1–15 %). Overall, this study shows the potential of these compounds for applications like solar cells and waste heat conversion devices.

{"title":"Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study","authors":"Fahim Ahmed , Mushtaq Ali , Farhan Yousaf , Najam Ul Hassan , Yasir Altaf","doi":"10.1016/j.chemphys.2025.112717","DOIUrl":"10.1016/j.chemphys.2025.112717","url":null,"abstract":"<div><div>Comprehensive analysis of X<sub>2</sub>PtCl<sub>6</sub> (X = K, Cs, Rb) is presented through a first principle approach. We have explored the structural, electronic, thermoelectric and optical properties of these compounds. All the compounds exhibit direct band gaps at Γ symmetry point. The bandgap values of 1.52 eV, 1.49 eV and 1.39 eV were observed for Rb<sub>2</sub>PtCl<sub>6</sub>, Cs<sub>2</sub>PtCl<sub>6</sub>, and K<sub>2</sub>PtCl<sub>6</sub>, compositions respectively. Highest ZT values of 0.31 was observed around 900 K. This enhancement in TE properties corresponds to the optimal band gap and large negative Seebeck coefficient values obtained through systematic replacement of Rb with K. Dielectric constant graphs show the majority of the peaks were observed in the visible and Ultraviolet regions. Other promising optical properties were observed which include high absorption coefficient and optical conductivity and low reflectivity (about 1–15 %). Overall, this study shows the potential of these compounds for applications like solar cells and waste heat conversion devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112717"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725058","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Simulation of Raman-Spectra of water using machine learning potentials

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112698

Jan Eckwert , Raja Armughan Ahmed , Wassja Alexander Kopp , Kai Leonhard

In this paper, we present an alternative method to ab-initio molecular dynamics (AIMD) simulations for Raman spectra calculations of water molecules which can be computationally expensive. We offer a more efficient method for spectra calculation by utilizing neural network potential (NNP) to reduce computational costs while maintaining accuracy comparable to AIMD simulations. The Deep Polar (DeepPol) model, trained using data from density functional theory simulations, predicts polarizabilities without relying on central atom assignments, allowing for environment-dependent contributions from all atoms. We validate the simulated spectra by comparing results to both AIMD simulations and experimental Raman spectra, analyzing the temperature dependence of the OH stretching band. Key parameters such as sampling time, correlation depth, and system size are systematically investigated to understand their effects on spectral outcomes. The findings demonstrate that machine learning potentials, when integrated with molecular dynamics simulations, provide a computationally efficient framework for simulating Raman spectra, with potential applications beyond water systems.

在本文中，我们提出了一种可替代计算成本高昂的非线性分子动力学（AIMD）模拟的方法，用于计算水分子的拉曼光谱。我们利用神经网络势能（NNP）提供了一种更高效的光谱计算方法，在降低计算成本的同时保持了与 AIMD 模拟相当的精度。利用密度泛函理论模拟数据训练的深度极性（DeepPol）模型无需依赖中心原子分配即可预测极化率，允许所有原子做出与环境相关的贡献。我们将模拟结果与 AIMD 模拟结果和实验拉曼光谱进行了比较，分析了 OH 伸展带的温度依赖性，从而验证了模拟光谱。我们系统地研究了采样时间、相关深度和系统大小等关键参数，以了解它们对光谱结果的影响。研究结果表明，机器学习势能与分子动力学模拟相结合，为模拟拉曼光谱提供了一个计算高效的框架，其潜在应用范围超出了水系统。

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引用次数: 0

Facile synthesis and green high-performance electromagnetic wave absorbing composite material based on biomass cotton and Ni @ nanoporous carbon

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112716

Zexuan Wang , Sen Lei , Chenge Liu , Ling Zhang , Xin Ma , Mingyang Gao , Qiang Li , Cheng Chen , Wu Zhao

In recent years, electromagnetic pollution has become a growing concern, and electromagnetic wave absorption materials are increasingly used to mitigate its effects. This study presents a biomass cotton/nickel MOFs-derived Ni@ nanoporous carbon@ carbon fiber (Ni@ NPC@ CF) composite material, prepared using hydrothermal and thermal decomposition methods. Microscopic observations reveal a uniform distribution of Ni@ NPC@ CF on the carbon fiber matrix. The composite exhibits multiple electromagnetic wave loss mechanisms: magnetic loss from nano‑nickel particles and electrical loss from nanoporous carbon and carbon fibers. With only a 20 % filling ratio and a thickness of 2.75 mm, the material achieves an RL_min of −67 dB and an effective absorption bandwidth (EAB) of 7.23 GHz (RL < -10 dB). This study offers a practical solution for utilizing biomass as a high-performance, cost-effective, eco-friendly, and renewable carbon-based absorbent material, providing valuable insights for developing electromagnetic wave absorbing composites.

{"title":"Facile synthesis and green high-performance electromagnetic wave absorbing composite material based on biomass cotton and Ni @ nanoporous carbon","authors":"Zexuan Wang , Sen Lei , Chenge Liu , Ling Zhang , Xin Ma , Mingyang Gao , Qiang Li , Cheng Chen , Wu Zhao","doi":"10.1016/j.chemphys.2025.112716","DOIUrl":"10.1016/j.chemphys.2025.112716","url":null,"abstract":"<div><div>In recent years, electromagnetic pollution has become a growing concern, and electromagnetic wave absorption materials are increasingly used to mitigate its effects. This study presents a biomass cotton/nickel MOFs-derived Ni@ nanoporous carbon@ carbon fiber (Ni@ NPC@ CF) composite material, prepared using hydrothermal and thermal decomposition methods. Microscopic observations reveal a uniform distribution of Ni@ NPC@ CF on the carbon fiber matrix. The composite exhibits multiple electromagnetic wave loss mechanisms: magnetic loss from nano‑nickel particles and electrical loss from nanoporous carbon and carbon fibers. With only a 20 % filling ratio and a thickness of 2.75 mm, the material achieves an RL<sub>min</sub> of −67 dB and an effective absorption bandwidth (EAB) of 7.23 GHz (RL < -10 dB). This study offers a practical solution for utilizing biomass as a high-performance, cost-effective, eco-friendly, and renewable carbon-based absorbent material, providing valuable insights for developing electromagnetic wave absorbing composites.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112716"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705848","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-24 DOI: 10.1016/j.chemphys.2025.112712

Amir Karton , Kasimir P. Gregory , Bun Chan

We construct a comprehensive database of CCSD(T) isomerization energies of 64 polycyclic aromatic fluorinated compounds using the G4(MP2) composite ab initio method. This database includes a diverse range of structural motifs, including planar and non-planar configurations, and exhibits unique stability trends influenced by steric effects and F•••F repulsion. Perfluorination significantly alters the relative stabilities of polycyclic aromatic hydrocarbon isomers, with some isomer sets exhibiting near-complete reversals in energetic ordering. We use the G4(MP2) benchmark isomerization energies to evaluate the performance of DFT functionals. D4 dispersion corrections are critical for attaining mean absolute deviations (MADs) below the threshold of chemical accuracy. The best-performing functionals from each rung of Jacob's Ladder are (MADs given in parentheses): BLYP-D4 (4.5), M06-L-D4 (4.8), B3PW91-D4 (3.4), and PW6B95-D4 (3.3 kJ mol⁻¹). This study underscores the current limitations of many DFT functionals and provides critical guidance for future studies on electron-deficient aromatic systems, including perfluorinated nanomaterials.

{"title":"How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs","authors":"Amir Karton , Kasimir P. Gregory , Bun Chan","doi":"10.1016/j.chemphys.2025.112712","DOIUrl":"10.1016/j.chemphys.2025.112712","url":null,"abstract":"<div><div>We construct a comprehensive database of CCSD(T) isomerization energies of 64 polycyclic aromatic fluorinated compounds using the G4(MP2) composite ab initio method. This database includes a diverse range of structural motifs, including planar and non-planar configurations, and exhibits unique stability trends influenced by steric effects and F•••F repulsion. Perfluorination significantly alters the relative stabilities of polycyclic aromatic hydrocarbon isomers, with some isomer sets exhibiting near-complete reversals in energetic ordering. We use the G4(MP2) benchmark isomerization energies to evaluate the performance of DFT functionals. D4 dispersion corrections are critical for attaining mean absolute deviations (MADs) below the threshold of chemical accuracy. The best-performing functionals from each rung of Jacob's Ladder are (MADs given in parentheses): BLYP-D4 (4.5), M06-L-D4 (4.8), B3PW91-D4 (3.4), and PW6B95-D4 (3.3 kJ mol<sup>−1</sup>). This study underscores the current limitations of many DFT functionals and provides critical guidance for future studies on electron-deficient aromatic systems, including perfluorinated nanomaterials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112712"},"PeriodicalIF":2.0,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724266","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Single transition metal atom catalysts on defective VSeTe monolayer for efficient ORR

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-24 DOI: 10.1016/j.chemphys.2025.112715

Lujing Zhao, Changmin Shi, Guangliang Cui, Hongmei Liu, Feifei Li

Searching electrocatalysts with efficient oxygen reduction reaction (ORR) performance has been crucial to develop efficient energy storage and conversion devices. To enhance the electrocatalytic activity of Janus 2H-VSeTe monolayer, we theoretically investigated the ORR catalytic performance of single transition metal (TM) atom anchored at the Se and Te vacancy sites (TM_Se and TM_Te). Density functional theory results illustrate the Cu_Se has the lowest ORR overpotentials of 0.55 V with the potential-determining step of *OH → *, which is also confirmed by the microkinetic simulations. Based on the simulated current density, the half-wave potentials are 0.80 V for Cu_Se. These findings can provide theoretical guide for designing new ORR electrocatalysts.

引用次数: 0

Quantum interference effects in graphene based side-coupled quantum ring: A non-equilibrium Green’s function approach

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112703

Parisa Seyfizadeh , A. Phirouznia

The present study investigates the I-V and spin-transport characteristics of a side-coupled graphene nano-ring, Where, non-equilibrium Green’s function approach has been employed as computational framework. Meanwhile the effect of substrate induced Rashba interaction has been considered as a source of spin-dependent processes in the transport phenomena. Calculations have been performed within the coherent regime in which the electric and spin currents of the system are given as a function of bias voltage and Rashba coupling strength. Results show that Aharonov–Bohm oscillations and Fano factor could be changed by the Rashba coupling strength. The Rashba interaction can change the Fano factor from the Poisson to sub-Poisson regime in the case of armchair leads.

引用次数: 0

Janus XYZ2 (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers: Excellent photocatalysts for water splitting

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112714

Changxin Wan , Hao An , Chunsheng Liu , Lan Meng , Wei Yan , Xiaohong Yan

Two-dimensional (2D) Janus structures have attracted much attention due to the existence of built-in electric field. Here, we investigate photocatalytic properties of 2D Janus XYZ₂ (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers. The results show that the bandgap satisfying water splitting in these structures reduce to (1.23 – Δφ) eV, where Δφ represents the work function difference of the Janus structures. Besides, the built-in electric field enhances the overpotential of hydrogen evolution reaction (HER), thus further increasing its reduction capability for water splitting. For example, AlInS₂ can achieve water splitting considering the built-in electric field, at pH = 0. Otherwise, the photocatalytic condition is not satisfied. Moreover, Janus AlGaS₂, AlGaSe₂, AlInS₂, AlInSe₂, and GaInS₂ monolayers satisfy water splitting in all acid-base solutions (pH = 0–14). All Janus XYZ₂ monolayers can absorb Ultraviolet (UV). The results reveal that 2D Janus XYZ₂ monolayers are remarkably excellent photocatalysts for water splitting.

{"title":"Janus XYZ2 (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers: Excellent photocatalysts for water splitting","authors":"Changxin Wan , Hao An , Chunsheng Liu , Lan Meng , Wei Yan , Xiaohong Yan","doi":"10.1016/j.chemphys.2025.112714","DOIUrl":"10.1016/j.chemphys.2025.112714","url":null,"abstract":"<div><div>Two-dimensional (2D) Janus structures have attracted much attention due to the existence of built-in electric field. Here, we investigate photocatalytic properties of 2D Janus XYZ<sub>2</sub> (X/Y = Al, Ga, and In; X ≠ Y; Z = S, Se, and Te) monolayers. The results show that the bandgap satisfying water splitting in these structures reduce to (1.23 – Δφ) eV, where Δφ represents the work function difference of the Janus structures. Besides, the built-in electric field enhances the overpotential of hydrogen evolution reaction (HER), thus further increasing its reduction capability for water splitting. For example, AlInS<sub>2</sub> can achieve water splitting considering the built-in electric field, at pH = 0. Otherwise, the photocatalytic condition is not satisfied. Moreover, Janus AlGaS<sub>2</sub>, AlGaSe<sub>2</sub>, AlInS<sub>2</sub>, AlInSe<sub>2</sub>, and GaInS<sub>2</sub> monolayers satisfy water splitting in all acid-base solutions (pH = 0–14). All Janus XYZ<sub>2</sub> monolayers can absorb Ultraviolet (UV). The results reveal that 2D Janus XYZ<sub>2</sub> monolayers are remarkably excellent photocatalysts for water splitting.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112714"},"PeriodicalIF":2.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigating the possible NU1025 drug delivery with graphene and boron nitride nanosheets using DFT and molecular docking computations

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112713

Fahime Alikhoshi , Ali Arab , Mahdi Sadeghi

We have theoretically investigated the interaction between NU1025 PARP inhibitor with the graphene and boron nitride nanosheets in both gas and water phases. The highest calculated adsorption energy of −53.34 kJ/mol reveals that the NU1025 drug physically adsorbs on the nanosheets. The observed small values of recovery times exhibit that the drug simply removes from the nanosheets. The weak electrostatic interaction between the drug and nanosheets is confirmed using the theory of atoms in molecule studies. The molecular docking study in the NU1025-PARP-1 complex shows three hydrogen bonds which are mainly responsible for PARP-1 inhibition activity.

引用次数: 0

Exploration of structural, mechanical and opto-electronic properties of Mg3PBr3 perovskite: A comparative DFT study

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics

Pub Date : 2025-03-22 DOI: 10.1016/j.chemphys.2025.112711

Krishna Kumar Mishra , Rajnish Sharma

We investigated the structural, mechanical, and optoelectronic properties of Mg₃PBr₃ perovskite using density functional theory (DFT) with the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE), the meta-generalized gradient approximation (Meta-GGA or MGGA), and the hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. Our results indicate that Mg₃PBr₃ exhibits an indirect bandgap within the range of 1.53–2.33 eV based on the QE benchmark, making it a promising candidate for solar energy applications. Optical analyses reveal a strong absorption coefficient (1.80 × 10⁵ cm⁻¹ using HSE06) and a refractive index within the optimal range (1.0–2.0). The material also demonstrates low reflectivity (<0.10) and stable dielectric constants, ensuring efficient photon utilization. Furthermore, a strong polarizability of 1.74 × 10⁻³⁹C·m²·V⁻¹ (HSE06) and balanced susceptibility suggest its suitability for tandem solar cell applications. Phonon dispersion analysis confirms the dynamical stability of Mg₃PBr₃, as no imaginary frequencies are observed across the Brillouin zone, while strong optical modes indicate robust lattice interactions.

{"title":"Exploration of structural, mechanical and opto-electronic properties of Mg3PBr3 perovskite: A comparative DFT study","authors":"Krishna Kumar Mishra , Rajnish Sharma","doi":"10.1016/j.chemphys.2025.112711","DOIUrl":"10.1016/j.chemphys.2025.112711","url":null,"abstract":"<div><div>We investigated the structural, mechanical, and optoelectronic properties of Mg<sub>3</sub>PBr<sub>3</sub> perovskite using density functional theory (DFT) with the generalized gradient approximation of Perdew–Burke–Ernzerhof (GGA-PBE), the meta-generalized gradient approximation (Meta-GGA or MGGA), and the hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. Our results indicate that Mg<sub>3</sub>PBr<sub>3</sub> exhibits an indirect bandgap within the range of 1.53–2.33 eV based on the QE benchmark, making it a promising candidate for solar energy applications. Optical analyses reveal a strong absorption coefficient (1.80 × 10<sup>5</sup> cm<sup>−1</sup> using HSE06) and a refractive index within the optimal range (1.0–2.0). The material also demonstrates low reflectivity (<0.10) and stable dielectric constants, ensuring efficient photon utilization. Furthermore, a strong polarizability of 1.74 × 10<sup>−39</sup>C·m<sup>2</sup>·V<sup>−1</sup> (HSE06) and balanced susceptibility suggest its suitability for tandem solar cell applications. Phonon dispersion analysis confirms the dynamical stability of Mg<sub>3</sub>PBr<sub>3</sub>, as no imaginary frequencies are observed across the Brillouin zone, while strong optical modes indicate robust lattice interactions.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112711"},"PeriodicalIF":2.0,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143696889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

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