Strain effects on the modulation of band gap and optical properties of direct band gap silicon
- School of Physics and Optoelectronic Engineering, Xidian University, Xi’an, 710071 (China)
- School of Microelectronics, Xidian University, Xi’an, 710071 (China)
- College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013 (China)
- College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016 (China)
Highlights: • The ideal tensile strength and the cleave mechanism of D135-Si were studied in detail. • The strain effects on band gap were discussed. • The strain and pressure effects on the optical properties were studied. - Abstract: Based on the first-principles calculations, the strain effects on the optical properties of direct band gap silicon crystal D135-Si were systemically investigated. The stress-strain relations and phonon spectra show that the realistic peak tensile strengths in three principle symmetry crystallographic directions [100], [010] and [001] are 4.5, 9.7 and 12.1 GPa, respectively. By imposing the pressure and strain on structure, we studied the direct-indirect band gap transitions and obtained the ranges of the direct band gap, namely 0–4 GPa on pressure, −0.07–0, −0.04–0.08, and −0.01–0.03 on strain along a-, b- and c-direction, respectively. The imaginary part of the dielectric function was calculated to analyze the optical absorption property, which shows the strong adsorption coefficients in the visible range of the sunlight. The effect of pressure on the optical absorption property of structure is the smallest, and the strain effects are gradually enhanced along c-, b- and a-direction, respectively.
- OSTI ID:
- 22805129
- Journal Information:
- Materials Research Bulletin, Vol. 102; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
- Country of Publication:
- United States
- Language:
- English
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