Computational Materials Science最新文献

{"title":"Impurity point defects in Mg doping Al0.5Ga0.5N: A first principles study","authors":"Libin Zhang ,&nbsp;Ji Xia ,&nbsp;Yihong Ye ,&nbsp;Jiacheng Zhou ,&nbsp;Piao Gao ,&nbsp;Zhiyin Gan ,&nbsp;Longchao Cao ,&nbsp;Xiang Li","doi":"10.1016/j.commatsci.2025.113925","DOIUrl":"10.1016/j.commatsci.2025.113925","url":null,"abstract":"<div><div>To gain a deeper understanding of doping in AlGaN, first-principles are employed to investigate various impurity point defects in Al_0.5Ga_0.5N. By comparing the formation energies of impurity point defects in Al_0.5Ga_0.5N under different charge states and growth conditions, the donor characteristics of the defects are revealed. The results show that <em>Mg_N</em>, <em>O_N</em>, <em>Mg_Ga-O_N</em>, <em>H_i</em>, and <em>V_N-H_i</em> exhibit donor characteristics under p-type conditions and may act as compensating centers in AlGaN. Meanwhile, the bonding states between impurity atoms and host atoms in Al_0.5Ga_0.5N are investigated. It is found that Mg, O, and H in impurity point defects all form chemical bonds with the atoms in AlGaN. Additionally, the thermodynamic transition levels of impurity point defects are also investigated with results indicating that <em>V_N-H_i</em> is most likely to undergo thermodynamic transitions in the p-type state. Moreover, the binding energies analysis reveals that <em>Mg_Ga-O_N</em> is the most stable impurity point defect in Al_0.5Ga_0.5N. Furthermore, the band structure studies indicate that <em>Mg_N</em>, <em>V_Al-O_N</em>, <em>V_Ga-O_N</em>, <em>H_i</em>, <em>and V_N-H_i</em> may introduce energy levels and undesired energy traps within the forbidden band. This study provides a detailed and quantitative analysis of Mg-doping impurity point defects in AlGaN, offering valuable insights into the doping behavior of Al_0.5Ga_0.5N.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113925"},"PeriodicalIF":3.1,"publicationDate":"2025-04-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874929","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}

{"title":"Tuning electronic and optical properties of narrow band gap 2D WSn2X4 (X=P, As) materials","authors":"Ata Ur Rahman ,&nbsp;Ghulam Hussain ,&nbsp;Imad Khan ,&nbsp;Abdus Samad ,&nbsp;Zhengbiao Ouyang","doi":"10.1016/j.commatsci.2025.113899","DOIUrl":"10.1016/j.commatsci.2025.113899","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Since the successful synthesis of MoSi&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;N&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (Hong et al., 2020), the ”MA&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;Z&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; family” has emerged as highly promising class of materials for next-generation optoelectronic applications. In this study, we employ first-principles calculations to investigate the structural, electronic, and optical properties of two-dimensional WSn&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (X = P, As) monolayers. The ground-state energies, elastic constants, and phonon calculations confirm that these materials satisfy the energetic, mechanical, and dynamical stability criteria, indicating their feasibility for experimental synthesis. &lt;em&gt;Ab initio&lt;/em&gt; molecular dynamics simulations further indicate that the WSn&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; monolayers can sustain stability at high temperature. Our results reveals that the WSn&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;P&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; exhibits metallic behavior at the PBE level, while the HSE06 functional opens a bandgap of 0.12 eV. Similarly, the narrow bandgap of WSn&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;As&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (0.05 eV at the PBE level) is enhanced to 0.32 eV with the HSE06 functional. Furthermore, the optical response of these narrow-bandgap monolayers demonstrates optical bandgaps in the infrared (IR) range, making them promising candidates for infrared detectors. We also investigate the impact of biaxial strain on the electronic and optical properties of WSn&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (X = P, As) monolayers. Our findings reveal significant changes in both their electronic structure and optical spectra under strain. The bandgap can be tuned, enabling a semiconductor-to-metal transition under biaxial strain. Additionally, the light absorption characteristics and the positions of the absorption peaks can be finely adjusted via biaxial strain, allowing for tailored optical properties in the infrared region. These results provide valuable insights into the intrinsic electronic and optical properties of these 2D materials and their modulation through biaxial strain, highlighting their potential for applications in terahertz devices, nanoelectronics, and optoelectronics.&lt;/div&gt;&lt;/d","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113899"},"PeriodicalIF":3.1,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869069","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}

{"title":"A non-isothermal multi-phase field approach to model the meltpool and IMC grains interaction in Ti-Au material","authors":"Upadesh Subedi ,&nbsp;Nele Moelans ,&nbsp;Tomasz Tański ,&nbsp;Anil Kunwar","doi":"10.1016/j.commatsci.2025.113875","DOIUrl":"10.1016/j.commatsci.2025.113875","url":null,"abstract":"<div><div>This study introduces a combined phase-field multi-physics approach to simulate laser-induced phase transformations and microstructural evolution in the Ti-Au alloy system, which is crucial for advancing additive manufacturing processes. By varying laser parameters, such as irradiance and scan speed, we used simulations to quantify phase areas and free energy dynamics, revealing intricate interplays between heat flow and chemical diffusion. The simulations show that under maximum heat flux conditions (150 kW/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span> at 4 nm/ms), meltpool depth reached 180 nm, surpassing the 158 nm depth observed at 134.6 kW/cm<span><math><msup><mrow></mrow><mrow><mn>2</mn></mrow></msup></math></span>. Moreover, the growth of Ti<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>Au intermetallic compound (IMC) formed due to the interfacial reaction was studied. IMC layer thickness peaked at 364 nm under higher irradiance, marking a 25% increase over lower irradiance conditions. Analysis of Lewis Number revealed that meltpool diffusion occurs more slowly than heat transfer.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113875"},"PeriodicalIF":3.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864844","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}

{"title":"Machine learning-aided reparameterization of a united atom model for chemically intricate polymer networks subjected to large tensile deformation","authors":"Chang Gao ,&nbsp;Mingrui Zhu ,&nbsp;Caidong Shi ,&nbsp;Hongzhi Chen ,&nbsp;Rubin Zhu ,&nbsp;Hao Xu ,&nbsp;Xufeng Dong ,&nbsp;Zhanjun Wu","doi":"10.1016/j.commatsci.2025.113929","DOIUrl":"10.1016/j.commatsci.2025.113929","url":null,"abstract":"<div><div>Efficient and accurate simulation of microscopic behavior and macroscopic properties of intricate polymer networks subjected to large tensile deformation is a challenging task for traditional coarse-grained (CG) and united atom (UA) models. In this study, we developed a machine learning functional calibration method to reparametrize a UA model for highly crosslinked and functionalized polymer networks subjected to substantial tensile deformation. The target material was a phosphorus (P) functionalized epoxy resin system, composed of Bisphenol A diglycidyl ether (DGEBA) and 4,4-Diaminodicyclohexylmethane (DDM) curing agent, which were functionalized by 10-(2,5-dihydroxyphenyl)-10-hydro-9-oxa-10-phosphaphenanthrene-10-oxide (ODOPB) functional groups. We constructed the calibration functional with nonbonded parameters as the calibrated parameters and densities (under different crosslinking degrees) and mechanical properties (within large tensile deformation range) as the targets. Two independent back propagation artificial neural networks (BP-ANNs) were trained and then combined, for density and mechanical property predictions, respectively, as the surrogate model to encapsulate the mapping relationship between the input calibration parameters and the output functional values. The multi-island genetic algorithm (MIGA) was employed to automatically determine the hyper-parameters of the BP-ANN, and also to seek out the optimal calibration parameters for the reparametrized UA (rUA) force filed The effectiveness and accuracy of the rUA model was validated, and the transferability of the model was examined to firstly predict tensile behavior of a similar material system with different weight ratio of P content, and then to predict materials densities and tensile mechanical properties under cryogenic temperatures (i.e., 90 K).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113929"},"PeriodicalIF":3.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864207","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}

{"title":"Phase-field modeling of radiation-induced composition redistribution: An application to additively manufactured austenitic Fe–Cr–Ni","authors":"Sourabh Bhagwan Kadambi ,&nbsp;Daniel Schwen ,&nbsp;Jia-Hong Ke ,&nbsp;Lingfeng He ,&nbsp;Andrea M. Jokisaari","doi":"10.1016/j.commatsci.2025.113895","DOIUrl":"10.1016/j.commatsci.2025.113895","url":null,"abstract":"<div><div>Multicomponent alloys undergoing irradiation damage develop radiation-induced composition redistribution at point defect sinks such as grain boundaries (GBs) and dislocations. Such redistribution results in undesired changes to their mechanical behavior and corrosion resistance. Additively manufactured alloys proposed for future nuclear applications are expected to demonstrate a distinct response to irradiation owing to their unique microstructure with as-solidified dislocation density and chemical microsegregation. To capture the composition redistribution in such systems, we develop a mesoscale model with coupled evolution of atomic and point defect components in the presence of dislocation density, dislocation heterogeneity, and thermodynamic interactions at the GB. The model is parameterized for an FCC Fe–Cr–Ni alloy as a representative system for austenitic stainless steels, and simulations are performed in 1D and 2D as a function of irradiation temperature, dose, dislocation density, and grain size. Radiation-induced segregation (RIS) characterized by Cr depletion and Ni enrichment is predicted at both the GB and the dislocation cell wall, with RIS being lower in magnitude but wider at the cell wall. Strongly biased absorption of self-interstitials by dislocations is found to suppress Ni enrichment but slightly enhance Cr depletion under certain conditions. Thermodynamic segregation at the GB is predicted to be narrower and opposite in sign to RIS for both Cr and Ni. Importantly, non-monotonic segregation is found to occur when both thermodynamic and RIS mechanisms are considered, providing a novel physical interpretation of experimental observations. The model is expected to serve as a key tool in accelerated qualification of irradiated materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113895"},"PeriodicalIF":3.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864843","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}

{"title":"A direct-adjoint approach for material point model calibration with application to plasticity","authors":"Ryan Yan ,&nbsp;D. Thomas Seidl ,&nbsp;Reese E. Jones ,&nbsp;Panayiotis Papadopoulos","doi":"10.1016/j.commatsci.2025.113885","DOIUrl":"10.1016/j.commatsci.2025.113885","url":null,"abstract":"<div><div>This paper proposes a new approach for the calibration of material parameters in local elastoplastic constitutive models. The calibration is posed as a constrained optimization problem, where the constitutive model evolution equations for a single material point serve as constraints. The objective function quantifies the mismatch between the stress predicted by the model and corresponding experimental measurements. To improve calibration efficiency, a novel direct-adjoint approach is presented to compute the Hessian of the objective function, which enables the use of second-order optimization algorithms. Automatic differentiation is used for gradient and Hessian computations. Two numerical examples are employed to validate the Hessian matrices and to demonstrate that the Newton–Raphson algorithm consistently outperforms gradient-based algorithms such as L-BFGS-B.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113885"},"PeriodicalIF":3.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864208","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}

{"title":"Predicting the graphitization and mechanical properties of pyrolyzed carbyne polymers","authors":"Abigail L. Eaton ,&nbsp;Vikas Varshney ,&nbsp;Arun K. Nair","doi":"10.1016/j.commatsci.2025.113905","DOIUrl":"10.1016/j.commatsci.2025.113905","url":null,"abstract":"<div><div>Carbyne is a one-dimensional chain of carbon atoms that has high elastic modulus and thermal conductivity. However, its mechanical properties vary with temperature. We use molecular dynamics to investigate the bond structure of polymers formed from cumulenic and polyynic carbyne pyrolyzed at high temperatures after quenching and predict the polymers’ mechanical properties. We observe that nanostructures begin to form during pyrolysis at 1,000K, and there is a major transformation from <em>sp</em>-hybridized carbyne to <em>sp²</em>-, and <em>sp³</em>-hybridized polymers after heating the carbyne up to 3,000K. Pyrolyzed cumulene forms an amorphous carbon polymer with graphitic structures that become more crystalline and porous with an increase in temperature. However, pyrolyzed polyyne forms amorphous carbon polymer with no indication of graphitization and lower density than pyrolyzed cumulene when heated above 1,000K. We perform compression testing of the pyrolyzed carbyne polymers after quenching them to 300K and observe that the graphitization of the pyrolyzed cumulene leads to a significant increase in compression modulus at 2,000K. However, the less stable nanostructures and lower density of pyrolyzed polyyne at 2,000K result in a decrease of compressive modulus along all axes. We find that the pyrolysis-driven reorientation of bonds in the carbyne polymers contributes to the directional dependence of the compression modulus with respect to the initial axis of the carbyne at 300K. This is most notable after pyrolysis of the cumulene and polyyne at 3,000K; the modulus of the polymers decreases along the fiber axis and increases along axes perpendicular to the fiber axis as bonds are reoriented at high temperatures.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113905"},"PeriodicalIF":3.1,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864209","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}

{"title":"Irradiation-induced creep in nanocrystalline Cu alloys","authors":"Noya Dimanstein Firman ,&nbsp;Eliyahu Zvi Engelberg ,&nbsp;Yinon Ashkenazy","doi":"10.1016/j.commatsci.2025.113886","DOIUrl":"10.1016/j.commatsci.2025.113886","url":null,"abstract":"<div><div>Irradiation-induced creep in nanocrystalline Cu was simulated with the aim of analyzing the microscopic mechanism driving creep. The systems included various immiscible mixtures where the solute atom segregated at grain boundaries and led to grain size stabilization. The small grain size in the nanocrystals prevents the development of dislocation-based dynamics within the grains, and gives rise to alternative mechanisms that are based on grain-boundary plasticity. We show a correlation between observed creep rates and the climbing of dislocations at the grain boundaries. Due to the simple structure of Cu-based alloys, they can serve as model systems for investigating irradiation-induced creep. This establishes the basis for a mean-field model that can predict the creep compliance of a sample as a function of its structure and composition. The model reproduces recent experimental measurements.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113886"},"PeriodicalIF":3.1,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859123","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}

{"title":"Effects of strain and an external electric field on the electronic and optical properties of mutilayer SnC","authors":"Qiang Wang ,&nbsp;Yanni Gu ,&nbsp;Xiaoshan Wu ,&nbsp;Sheng Xu","doi":"10.1016/j.commatsci.2025.113926","DOIUrl":"10.1016/j.commatsci.2025.113926","url":null,"abstract":"<div><div>Two-dimensional semiconducting materials play a crucial role in advancing nano-optoelectronic devices. This study systematically explores stability, electronic and optical properties of multilayer SnC using first-principles calculations. The phonon analysis reveals that the SnC structures with one to four layers remain stable across a wide range of strains. The band gaps and optical properties can be flexibly modulated by layer number, strain, and an external electric field. The indirect bandgap of multilayer SnC decreases as tensile strain increases but expands with increasing compressive strain. Compressively strained monolayer- and bilayer-SnC undergo an indirect-to-direct bandgap transition. The optical spectra reveal that multilayer SnC exhibits significant sunlight absorption across the visible and ultraviolet regimes. In the ultraviolet range, the absorption intensity enhances as the layer count increases. Additionally, the application of tensile strain and a positive electric field leads to a gradual redshift of the optical spectra, while compressive strain causes a blueshift. These tunable electronic and optical properties suggest that multilayer SnC holds great potential for the design of nano-optoelectronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113926"},"PeriodicalIF":3.1,"publicationDate":"2025-04-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859124","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}

{"title":"First-principles calculations of electronic, optical and thermodynamic properties of MTe (M=Ge, Sn): Spin-induced modulations in electronic and optical properties","authors":"Attia Batool ,&nbsp;Muhammad Imran Saleem ,&nbsp;Youqi Zhu ,&nbsp;Xilan Ma ,&nbsp;Chuanbao Cao","doi":"10.1016/j.commatsci.2025.113907","DOIUrl":"10.1016/j.commatsci.2025.113907","url":null,"abstract":"<div><div>To unlock the potential of two-dimensional (2D) transition metal chalcogenides (TMCs), it is essential to achieve precise engineering of their properties to meet the application demands. By manipulating key parameters such as thickness, composition and spin, the inherent properties of TMCs can be tailored to align with targeted functionalities. In this study, we have used First-principles DFT calculations to determine the structural, electronic, and optical properties of GeTe (rhombohedral) and SnTe (cubic) with and without spin polarization effect. The electronic structure calculations of MTe (M=Ge, Sn) prove that the inclusion of spin–orbit coupling (SOC) modifies the band structure, specifically near the Fermi level. The calculated optical properties without SOC shows prominent peaks in infrared spectral regions. However, after applying SOC, the peaks are reduced due to band structure modification and re-distribution of optical transitions. The thermodynamic properties of these two materials were investigated. Both materials demonstrate remarkable thermal stability, with heat capacity increasing at lower temperatures and approaching the Dulong-Petit limit at higher temperatures. Of note, these results elucidate the role of SOC in modulating structural and optical properties. Further, our findings offer valuable insights into the thermodynamic parameters of MTe.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"254 ","pages":"Article 113907"},"PeriodicalIF":3.1,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855701","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}