{"title":"半休斯勒 LiScSi1-xCx 合金在 α 相中的弹性、电子、光学和热力学性质:DFT 模拟研究","authors":"S. Benyettou, S. Ferahtia, S. Saib, N. Bouarissa","doi":"10.1007/s11664-024-11330-3","DOIUrl":null,"url":null,"abstract":"<p>The structural, elastic, electronic, and thermodynamic properties of a LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> alloy in the α-phase were investigated using density functional theory with the plane-wave pseudopotential method and the alchemical mixing approximation in ABINIT code. We computed ground-state properties including lattice constants, bulk modulus, energy gap, refractive index, and optical dielectric constant for the LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> compounds. Our results align well with existing theoretical data for the parent compounds LiScSi and LiScC. We found that the fundamental bandgap for the α-LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> alloy varied from 0.865 eV to 1.143 eV using the B3LYP approach, indicating potential applications in optoelectronic devices such as photodetectors and light-emitting diodes (LEDs), where precise control over electronic and optical properties is crucial. Additionally, we calculated the electron and hole effective masses, which showed a decrease with increasing carbon concentration; the electron effective mass ranged from 0.042m* for LiScSi to 0.035m* for LiSiC. The LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> alloy in the α-phase consistently exhibited direct semiconductor behavior (X → X) across all concentrations. We also predicted the variation in thermodynamic properties, including unit cell volume, bulk modulus, heat capacity, and thermal expansion coefficient, with temperature for various carbon concentrations. These findings contribute to a deeper understanding of the material’s potential applications in electronic and thermoelectric devices.</p>","PeriodicalId":626,"journal":{"name":"Journal of Electronic Materials","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Elastic, Electronic, Optical, and Thermodynamic Properties of the Half-Heusler LiScSi1−xCx Alloy in α-Phase: A DFT Simulation Study\",\"authors\":\"S. Benyettou, S. Ferahtia, S. Saib, N. Bouarissa\",\"doi\":\"10.1007/s11664-024-11330-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The structural, elastic, electronic, and thermodynamic properties of a LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> alloy in the α-phase were investigated using density functional theory with the plane-wave pseudopotential method and the alchemical mixing approximation in ABINIT code. We computed ground-state properties including lattice constants, bulk modulus, energy gap, refractive index, and optical dielectric constant for the LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> compounds. Our results align well with existing theoretical data for the parent compounds LiScSi and LiScC. We found that the fundamental bandgap for the α-LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> alloy varied from 0.865 eV to 1.143 eV using the B3LYP approach, indicating potential applications in optoelectronic devices such as photodetectors and light-emitting diodes (LEDs), where precise control over electronic and optical properties is crucial. Additionally, we calculated the electron and hole effective masses, which showed a decrease with increasing carbon concentration; the electron effective mass ranged from 0.042m* for LiScSi to 0.035m* for LiSiC. The LiScSi<sub>1−<i>x</i></sub>C<sub><i>x</i></sub> alloy in the α-phase consistently exhibited direct semiconductor behavior (X → X) across all concentrations. We also predicted the variation in thermodynamic properties, including unit cell volume, bulk modulus, heat capacity, and thermal expansion coefficient, with temperature for various carbon concentrations. These findings contribute to a deeper understanding of the material’s potential applications in electronic and thermoelectric devices.</p>\",\"PeriodicalId\":626,\"journal\":{\"name\":\"Journal of Electronic Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-07-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Electronic Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1007/s11664-024-11330-3\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, ELECTRICAL & ELECTRONIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Electronic Materials","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s11664-024-11330-3","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
Elastic, Electronic, Optical, and Thermodynamic Properties of the Half-Heusler LiScSi1−xCx Alloy in α-Phase: A DFT Simulation Study
The structural, elastic, electronic, and thermodynamic properties of a LiScSi1−xCx alloy in the α-phase were investigated using density functional theory with the plane-wave pseudopotential method and the alchemical mixing approximation in ABINIT code. We computed ground-state properties including lattice constants, bulk modulus, energy gap, refractive index, and optical dielectric constant for the LiScSi1−xCx compounds. Our results align well with existing theoretical data for the parent compounds LiScSi and LiScC. We found that the fundamental bandgap for the α-LiScSi1−xCx alloy varied from 0.865 eV to 1.143 eV using the B3LYP approach, indicating potential applications in optoelectronic devices such as photodetectors and light-emitting diodes (LEDs), where precise control over electronic and optical properties is crucial. Additionally, we calculated the electron and hole effective masses, which showed a decrease with increasing carbon concentration; the electron effective mass ranged from 0.042m* for LiScSi to 0.035m* for LiSiC. The LiScSi1−xCx alloy in the α-phase consistently exhibited direct semiconductor behavior (X → X) across all concentrations. We also predicted the variation in thermodynamic properties, including unit cell volume, bulk modulus, heat capacity, and thermal expansion coefficient, with temperature for various carbon concentrations. These findings contribute to a deeper understanding of the material’s potential applications in electronic and thermoelectric devices.
期刊介绍:
The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications.
Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field.
A journal of The Minerals, Metals & Materials Society.