Computational Condensed Matter最新文献_第8页

Ab initio investigation of CaSnX3 (X=S and Se) chalcogenide perovskites: Structural, elastic, optoelectronic, and thermoelectric properties for photovoltaic applications CaSnX3 （X=S和Se）硫系钙钛矿的从头算研究：光伏应用的结构、弹性、光电和热电性质

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-11-05 DOI: 10.1016/j.cocom.2025.e01170

Zakarya Bouguerra , Hamza Bennacer , Abdelkader Boukortt , Mohamed Issam Ziane , Moufdi Hadjab

{"title":"Ab initio investigation of CaSnX3 (X=S and Se) chalcogenide perovskites: Structural, elastic, optoelectronic, and thermoelectric properties for photovoltaic applications","authors":"Zakarya Bouguerra , Hamza Bennacer , Abdelkader Boukortt , Mohamed Issam Ziane , Moufdi Hadjab","doi":"10.1016/j.cocom.2025.e01170","DOIUrl":"10.1016/j.cocom.2025.e01170","url":null,"abstract":"<div><div>This research paper analyzes the structural, elastic, electronic, optical, and thermoelectric properties under partial atomic substitution of the chalcogenide perovskite CaSnX<sub>3</sub> (X = S or Se) in the orthorhombic phase (Pnma, N. 62). It adopts the PBE-GGA for initial structure and energy assessments and employs TB-mBJ potential for more accurate electronic characteristics, using ab-initio DFT calculations. The study finds that substituting S with Se increases the lattice constant values while reducing the band gap, which reaches 1.27 eV when X = Se, as calculated using mBJ-GGA method. Furthermore, a new high band gap of 2.47 eV is reported for CaSnS<sub>3</sub>, significantly higher than that previous research. The negative formation energy indicates that both compounds are thermodynamically and structurally stable. Elastic analysis shows they possess high stiffness, ductility, and notable anisotropy. Partial density of states analysis reveals that X_p (X = S or Se) states are related to the conduction band, while the Sn_5s/5p states are linked to the valence bands, with both compounds exhibit strong ultraviolet absorption. The thermoelectric response predicted by the BoltzTraP2 algorithm demonstrates its potential for thermoelectric and renewable energy applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01170"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145519488","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comment and discussion on “Insight into the structural, electronic, mechanical and optical properties of inorganic lead bromide perovskite APbBr3 (A = Li, Na, K, Rb, and Cs)” by Bourachid et al. [Computational Condensed Matter 24 (2020) e00478] 对Bourachid et al.“无机溴化铅钙钛矿APbBr3 （A = Li, Na， K, Rb, and Cs）的结构、电子、机械和光学性质的洞察”的评论和讨论[Computational Condensed Matter 24 (2020) e00478]

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-11-06 DOI: 10.1016/j.cocom.2025.e01164

Dheerendra Singh Yadav

{"title":"Comment and discussion on “Insight into the structural, electronic, mechanical and optical properties of inorganic lead bromide perovskite APbBr3 (A = Li, Na, K, Rb, and Cs)” by Bourachid et al. [Computational Condensed Matter 24 (2020) e00478]","authors":"Dheerendra Singh Yadav","doi":"10.1016/j.cocom.2025.e01164","DOIUrl":"10.1016/j.cocom.2025.e01164","url":null,"abstract":"<div><div>In the present study, we point out some imperfections in the work published by Bourachid et al. in Computational Condensed Matter 24 (2020) e00478. Regrettably, we reviewed and examining their work deeply, a certain numerical imperfection was observed in their theoretical evidence for the thermodynamic properties viz. Debye temperature of inorganic lead bromide perovskite APbBr<sub>3</sub> (A = Li, Na, K, Rb and Cs) discussed by Bourachid et al. [1], which are crystallizing in cubical form and is assigned to the space group Pm3m #221. So, we have proposed to enhance the accuracy in the results for such parameters in their work, carefully, we take off all the possible certain numerical imperfections, present in their computational theoretical evidence in Debye temperatures of APbBr<sub>3</sub> perovskite halides. Furthermore, again all the data are carefully reviewed by us and employing the appropriate formulas based on the structural parameters and the elastic moduli presented by Bourachid et al. [1]. Results for the Debye temperature (θ<sub>D</sub>) of LiPbBr<sub>3</sub>, NaPbBr<sub>3</sub>, KPbBr<sub>3</sub>, RbPbBr<sub>3</sub> and CsPbBr<sub>3</sub> found by Bourachid et al. [1], clearly, show a significantly percentage deviation 10.399 % ≤ δ ≤ 17.904 % from our existing outcomes. These types of perovskite compounds are prominence technological importance in the fields of materials science, physics, and chemistry and they evolved as more appropriate and well-organized materials for enormous applications like the solar cells and photonic components.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01164"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145519600","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Unveiling metallic transition and enhanced thermodynamic stability in SrSiO3 via Be incorporation: density functional theory perspective 通过加入Be揭示SrSiO3的金属转变和增强热力学稳定性：密度泛函理论的观点

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-11-20 DOI: 10.1016/j.cocom.2025.e01177

Merve Özcan

{"title":"Unveiling metallic transition and enhanced thermodynamic stability in SrSiO3 via Be incorporation: density functional theory perspective","authors":"Merve Özcan","doi":"10.1016/j.cocom.2025.e01177","DOIUrl":"10.1016/j.cocom.2025.e01177","url":null,"abstract":"<div><div>First-principles calculations within the framework of density functional theory were employed to investigate the ground-state structural and electronic properties of SrSiO<sub>3</sub> with cubic phase (space group <span><math><mrow><mi>P</mi><mi>m</mi><mover><mn>3</mn><mo>‾</mo></mover><mi>m</mi></mrow></math></span>, No. 221). The computations were carried out using the Generalized Gradient Approximation with the Perdew–Burke–Ernzerhof functional, as implemented in the Quantum ESPRESSO software package. The doping process was simulated by substituting one Sr atom with a Be atom in the supercell, which corresponds to a 2.5 % Beryllium concentration in the Sr<sub>1-x</sub>Be<sub>x</sub>SiO<sub>3</sub> phase. The calculated Goldschmidt tolerance factor (τ) and cohesive energy (E<sub>c</sub>) values indicate that both pristine and Be-doped SrSiO<sub>3</sub> exhibit favorable structural and dynamical stability. The electronic band gap revealed that pristine SrSiO<sub>3</sub> possesses an indirect band gap of 3.296 eV. Upon Beryllium doping at the Sr-site, the band gap vanishes, implying band closing, resulting in metallic conductivity. The modulation of the electronic band gap induced by Be incorporation was carefully analyzed through detailed structural relaxations, band structure, and total density of states calculations. Additionally, partial density of states provide insights into possible orbital hybridizations, which may play a crucial role in understanding chemical nature between atoms.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01177"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568289","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electronic properties of two-dimensional phosphorus allotropes using DFT-1/2 二维磷同素异形体的DFT-1/2电子性质

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-11-15 DOI: 10.1016/j.cocom.2025.e01173

Benita Turiján-Clara , Julian D. Correa , Miguel E. Mora-Ramos

{"title":"Electronic properties of two-dimensional phosphorus allotropes using DFT-1/2","authors":"Benita Turiján-Clara , Julian D. Correa , Miguel E. Mora-Ramos","doi":"10.1016/j.cocom.2025.e01173","DOIUrl":"10.1016/j.cocom.2025.e01173","url":null,"abstract":"<div><div>Accurately predicting the electronic properties of two-dimensional phosphorus allotropes is essential for their use in nanoelectronics. However, traditional methods, such as density functional theory (DFT) with the generalized gradient approximation (GGA), tend to systematically underestimate their band gap (Eg), which limits their predictive capabilities. In this study, we address this limitation by applying the DFT-1/2 method to correct the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional. We perform a systematic study on four key allotropes — Black, Blue, Green, and Red Phosphorene — using the SIESTA implementation of DFT. The DFT-1/2 method consistently widens the band gap, yielding values intermediate between those obtained with GGA-PBE and those from more computationally demanding methods like hybrid functionals (HSE) or many-particle corrections. Our findings validate the DFT-1/2 method as a computationally efficient yet more accurate tool for characterizing the electronic properties of 2D semiconductors, and we report the specific parameters that ensure the reproducibility of our results.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01173"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145568291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Computational study of Electronic Structure, optical and thermoelectric properties of Cu2-xAgxCdSnSe4(x=0, 0.5, 1, 1.5, 2) Quaternary Chalcogenides Cu2-xAgxCdSnSe4（x= 0,0.5, 1,1.5, 2）四元硫系化合物的电子结构、光学和热电性质的计算研究

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-09-11 DOI: 10.1016/j.cocom.2025.e01138

R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe

{"title":"Computational study of Electronic Structure, optical and thermoelectric properties of Cu2-xAgxCdSnSe4(x=0, 0.5, 1, 1.5, 2) Quaternary Chalcogenides","authors":"R. Aram Senthil Srinivasan , R. Meenakshi , A. Amudhavalli , R. Rajeswara Palanichamy , K. Iyakutti , Y. Kawazoe","doi":"10.1016/j.cocom.2025.e01138","DOIUrl":"10.1016/j.cocom.2025.e01138","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to investigate the structural, electronic, and optical properties of quaternary chalcogenides Cu<sub>2-x</sub>Ag<sub>x</sub>CdSnSe<sub>4</sub> (x = 0, 0.5, 1, 1.5, 2), considering both kesterite (KS) and stannite (ST) crystal phases. To ensure robust theoretical modelling, a combination of exchange-correlation functional was utilized, including, the Tran–Blaha modified Becke–Johnson (TB-mBJ), and Hubbard U corrections to account for strong electron correlation effects. The electronic structure analysis reveals direct band gaps at the Γ-point ranging from 0.947 to 1.548 eV. Density of states (DOS) calculations indicate that the valence band maximum (VBM) is primarily composed of Cu/Ag <em>d</em>-states and Se <em>p</em>-states and the conduction band minimum (CBM) is dominated by Sn <em>s</em>-states and Se <em>p</em>-states. Optical properties, including the complex dielectric function, refractive index, reflectivity, extinction coefficient, and absorption spectra, were systematically evaluated. The high absorption coefficients highlight strong light-harvesting potential in the visible region, reinforcing the suitability of these materials for solar energy conversion. Additionally, thermoelectric transport properties were analyzed using the BoltzTraP code, yielding key parameters such as electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. These findings contribute valuable insights into the tunability of electronic and thermal transport properties via Ag substitution, offering guidance for the design of multifunctional materials in hybrid photovoltaic/thermoelectric (PV/TE) systems. This work lays the groundwork for future studies in band gap engineering, defect tolerance, and device optimization for solar energy applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01138"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145060613","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Density functional theory investigation of the metallic-to-semiconductor transition in MoO2 polymorphs MoO2多晶金属到半导体转变的密度泛函理论研究

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-09-10 DOI: 10.1016/j.cocom.2025.e01137

Adilmo F. Lima

{"title":"Density functional theory investigation of the metallic-to-semiconductor transition in MoO2 polymorphs","authors":"Adilmo F. Lima","doi":"10.1016/j.cocom.2025.e01137","DOIUrl":"10.1016/j.cocom.2025.e01137","url":null,"abstract":"<div><div>Molybdenum dioxide (MoO<sub>2</sub>) has attracted increasing interest due to its potential applications in catalysis, energy storage, and electronic devices. Several theoretical polymorphs have been predicted for this material, but their fundamental properties remain underexplored. In this work, we present a comprehensive density functional theory (DFT) investigation of the structural, magnetic, electronic, and optical properties of three MoO<sub>2</sub> polymorphs (monoclinic (<em>P2</em><sub><em>1</em></sub><em>/c),</em> tetragonal (<em>P4</em><sub><em>2</em></sub><em>/mnm</em>), and hexagonal (<em>P6</em><sub><em>3</em></sub><em>/mmc</em>)) with particular emphasis on the paramagnetic-to-antiferromagnetic and metallic-to-semiconductor transitions. The DFT calculations were conducted using different approximations for the exchange-correlation functional. The spin-polarized calculations indicate that all three phases are non-magnetic. Band structure analyses reveal that while the monoclinic and tetragonal phases remain metallic, the hexagonal polymorph exhibits an indirect band gap of 0.635 eV, indicating a metallic-to-semiconductor transition driven by local structural ordering of the Mo 4d states. The calculated linear optical properties further support these findings, which confirms the reliability of our theoretical approach. Overall, these results provide valuable insights that can guide future investigations of phase transitions in MoO<sub>2</sub> and their potential impact on practical applications in advanced technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01137"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049170","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Examining optical, elastic, electronic, and structural properties of NaZrX3 (X = Cl and F) perovskite compounds: DFT study 检测NaZrX3 （X = Cl和F）钙钛矿化合物的光学、弹性、电子和结构性质：DFT研究

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-09-09 DOI: 10.1016/j.cocom.2025.e01135

Izzat Khan , Amir Ullah , Wafa Mohammed Almalki , M.D. Alshahrani , Salma Alshehri , Vineet Tirth , Nasir Rahman , Mudasser Husain , Mohammad Sohail , Mubashir Hussain , Muhammad Yaqoob Khan

{"title":"Examining optical, elastic, electronic, and structural properties of NaZrX3 (X = Cl and F) perovskite compounds: DFT study","authors":"Izzat Khan , Amir Ullah , Wafa Mohammed Almalki , M.D. Alshahrani , Salma Alshehri , Vineet Tirth , Nasir Rahman , Mudasser Husain , Mohammad Sohail , Mubashir Hussain , Muhammad Yaqoob Khan","doi":"10.1016/j.cocom.2025.e01135","DOIUrl":"10.1016/j.cocom.2025.e01135","url":null,"abstract":"<div><div>This study explores the structural, elastic, electronic, and optical properties of NaZrX<sub>3</sub> (X = Cl and F) perovskite compounds using density functional theory (DFT) with the TB-mBJ approximation. Both compounds crystallize in a cubic lattice (space group Pm3̅m) and fulfill the Born stability criteria, with elastic constants confirming their ductile nature (B/G > 1.75) and anisotropic elastic response (A ≠ 1). The absence of imaginary frequencies in the phonon dispersion curves confirms the thermodynamic stability of both materials. Electronic structure analysis reveals metallic behavior arising from the overlap of valence and conduction bands. In both NaZrF<sub>3</sub> and NaZrCl<sub>3</sub>, the metallic character is dominated by Zr d-orbitals, while spin–orbit coupling slightly modifies the band dispersion without opening a bandgap. Optical properties, evaluated over 1–10 eV, show high conductivity, significant absorption, and strong reflectivity in the low-energy range, indicating potential for ultraviolet and optoelectronic applications. The substitution of Cl with F enhances the bulk modulus, increases the pressure derivative, reduces the lattice constant, and lowers the ground-state energy. These findings establish NaZrX<sub>3</sub> as promising materials for next-generation electronic and optical devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01135"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145049171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural and optoelectronic properties of (Sc/N) and (Y/N) co-doped TiO2 rutile: A DFT study （Sc/N）和（Y/N）共掺杂TiO2金红石的结构和光电性能：DFT研究

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-09-24 DOI: 10.1016/j.cocom.2025.e01146

Beloufa Nabil , Bekheira Samir , Otmane Cherif Abdelillah , Hachemaoui Anouar , Khatir Radja , OuledAli Mohammed

{"title":"Structural and optoelectronic properties of (Sc/N) and (Y/N) co-doped TiO2 rutile: A DFT study","authors":"Beloufa Nabil , Bekheira Samir , Otmane Cherif Abdelillah , Hachemaoui Anouar , Khatir Radja , OuledAli Mohammed","doi":"10.1016/j.cocom.2025.e01146","DOIUrl":"10.1016/j.cocom.2025.e01146","url":null,"abstract":"<div><div>This manuscript investigates the structural, electronic, and optical properties of Ti<sub>1-x</sub>A<sub>x</sub>B<sub>y</sub>O<sub>2-y</sub> (A = Sc, Y, and B = N with x = 0.0625 and y = 0.03125). The study employs the FP-LAPW method within the Wien2k code, utilizing density functional theory (DFT). Exchange and correlation potentials are treated with the generalized gradient approximation (GGA) and Becke-Johnson modified by Tran-Blaha (TB-mBJ) approaches. The structural results for pure TiO<sub>2</sub> are in agreement with available data. Lattice parameters (a<sub>0</sub> and c) increase when TiO<sub>2</sub> is co-doped with Sc/N and Y/N, while compressibility modulus B decreases compared to pure TiO<sub>2</sub>. All calculated formation energies are negative, indicating thermodynamic stability for the compounds.</div><div>The study of electronic properties shows that all of these compounds have a direct gap at the high-symmetry point Г. When Sc/N and Y/N are added, impurity energy levels form above the top of the valence band, reducing the gap energy. Analysis of the optical spectra reveals that both pure TiO<sub>2</sub> and TiO<sub>2</sub> co-doped with Sc/N and Y/N exhibit enhanced absorption in the ultraviolet, indicating that these compounds are suitable for use in UV photo catalysis.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01146"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145158349","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

First-principles study on the oxygen and tungsten coexistence effect at the Ni/Ni3Al interface in Ni-based alloys Ni基合金Ni/Ni3Al界面上氧钨共存效应的第一性原理研究

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-08-21 DOI: 10.1016/j.cocom.2025.e01118

Li Peng , Shuang He , Ye Liu , Xu Chen , Oleg I. Gorbatov , Ping Peng

{"title":"First-principles study on the oxygen and tungsten coexistence effect at the Ni/Ni3Al interface in Ni-based alloys","authors":"Li Peng , Shuang He , Ye Liu , Xu Chen , Oleg I. Gorbatov , Ping Peng","doi":"10.1016/j.cocom.2025.e01118","DOIUrl":"10.1016/j.cocom.2025.e01118","url":null,"abstract":"<div><div>A first-principles investigation on the effect of O-doping and W-addition as well as O-W coexistence effect on the Ni/Ni<sub>3</sub>Al interface in Ni-based alloys is performed. The results reveal that O occupies octahedral interstitial sites while W substitutes for Ni or Al atoms at the Ni/Ni<sub>3</sub>Al interface. O significantly reduces the interface cohesive strength, while W enhances the cohesion of the Ni/Ni<sub>3</sub>Al interface. In the cases of O-W co-existence, O and W maintain their individual weakening and strengthening effects, in most cases, the weakening effect of O-doping is more pronounced. When O is located in the coherent (002)γ/γ′ layer, the fracture strength and toughness of the co-doping interface are even worse than when O doped alone. Furthermore, the influence of O-W co-doping on the interface appears insensitive to the atomic distance between O and W. Electronic structure analysis reveals that the embrittling effect of O originates from its local electron aggregation effect, while W results in a strengthening effect at close range and a slight weakening effect at longer distances in the interfacial region. The findings provide insights into the complex effects of multiple elements interactions and suggest a potential strategy for the design of Ni-based alloys.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01118"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144917048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

In silico investigation of Rb2SiX6 (X=Cl, Br, and I) perovskite for photovoltaic applications 光伏应用中Rb2SiX6 （X=Cl, Br, and I）钙钛矿的硅研究

IF 3.9

Computational Condensed Matter Pub Date : 2025-12-01 Epub Date: 2025-09-15 DOI: 10.1016/j.cocom.2025.e01141

Chhabi Kumar Shrestha , Krishna Raj Adhikari , Kapil Adhikari

{"title":"In silico investigation of Rb2SiX6 (X=Cl, Br, and I) perovskite for photovoltaic applications","authors":"Chhabi Kumar Shrestha , Krishna Raj Adhikari , Kapil Adhikari","doi":"10.1016/j.cocom.2025.e01141","DOIUrl":"10.1016/j.cocom.2025.e01141","url":null,"abstract":"<div><div>In this work, lead-free double perovskite Rb<sub>2</sub>SiX<sub>6</sub> (X = Cl, Br, and I) is thoroughly examined and analyzed employing the density functional theory (DFT) approach. The computed values of the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gap for such compounds are in the range of (2.11–3.96) eV. The highest value of the energy gap is observed for Rb<sub>2</sub>SiCl<sub>6</sub> with values of 3.96 and 3.41 eV, and the lowest values are observed for Rb<sub>2</sub>SiI<sub>6</sub> with values of 2.11 and 2.46 eV using B3LYP and M06 methods, respectively. The chemical reactivity descriptors, including molecular hardness and softness, are also studied. The highest value of optical electronegativity is observed for Rb<sub>2</sub>SiCl<sub>6</sub> with values of 1.06 and 0.91 using B3LYP and M06 methods, respectively. The optical properties are also computed employing different techniques. Rb<sub>2</sub>SiI<sub>6</sub> has the highest value of refractive index and dielectric constant. From the molecular electrostatic potential (MEP), the studied compounds are electrically neutral and have a symmetric charge distribution. Due to the high values of dielectric constant and refractive index, the double perovskite Rb<sub>2</sub>SiX<sub>6</sub> has the potential for optoelectronic and solar cell applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"45 ","pages":"Article e01141"},"PeriodicalIF":3.9,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145096490","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0