Prediction of novel phase of silicon and Si–Ge alloys
- Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071 (China)
- School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071 (China)
- Faculty of Information Engineering & Automation, Kunming University of Science and Technology, Kunming 650051 (China)
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.
- OSTI ID:
- 22577764
- Journal Information:
- Journal of Solid State Chemistry, Vol. 233; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical investigations of the physical properties of zircon-type YVO{sub 4}
Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations