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Author Fan, Qingyang ♦ Chai, Changchun ♦ Wei, Qun ♦ Yang, Yintang ♦ Yang, Qi ♦ Chen, Pengyuan ♦ Xing, Mengjiang ♦ Zhang, Junqin ♦ Yao, Ronghui
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ ANISOTROPY ♦ CRYSTALS ♦ DEBYE TEMPERATURE ♦ ELECTRONIC STRUCTURE ♦ GERMANIUM ALLOYS ♦ MECHANICAL PROPERTIES ♦ ORTHORHOMBIC LATTICES ♦ SILICON ♦ SILICON ALLOYS ♦ STABILITY ♦ SURFACES ♦ THERMODYNAMIC PROPERTIES ♦ THERMODYNAMICS
Abstract The structural, thermodynamic, elastic, anisotropic and electronic properties of P222{sub 1}-Si have been studied using first-principles calculations. The elastic constants are satisfied with mechanical stability criteria. The mechanical anisotropy is predicted by anisotropic constants Poisson's ratio, shear modulus, Young's modulus and three dimensional curved surface of Young's modulus. These results show that P222{sub 1}-Si and Si–Ge alloys are anisotropic. The sound velocities in different directions and Debye temperature for P222{sub 1}-Si and Si–Ge alloys are also predicted. Electronic structure study shows that P222{sub 1}-Si is an indirect semiconductor with band gap of 0.90 eV. In addition, the band structures of Si–Ge alloys are investigated in this paper. Finally, we also calculate the thermodynamics properties and obtained the relationships between thermal parameters and temperature. - Graphical abstract: Crystal structure and band structure of P222{sub 1}-Si. - Highlights: • A novel P222{sub 1} phase of Si and Si–Ge alloys are proposed. • The mechanical, electronic, and thermodynamic properties of P222{sub 1}-Si are calculated. • The anisotropy of mechanical properties of P222{sub 1}-Si and Si–Ge alloys are discussed.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-01-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 233


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