Effects of biaxial strains on the structural, electronic, elastic and lattice vibrational properties in t-BC2N and z-BC2N
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- 作者：Yun Qin ; Liwei Shi ; Liweishi@semi.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Shaobo Zhang ; Fei Jin ; Lanyang Zhang ; Wangsuo Xia ; Yifeng Duan
- 关键词：t-BC2N and z-BC2N ; Biaxial strain ; Band structure ; Elasticity ; Lattice vibration ; First principles
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：25 November 2016
- 年：2016
- 卷：686
- 期：Complete
- 页码：914-922
- 全文大小：3288 K
文摘
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All elastic constants and moduli decrease (increase) linearly with increasing tensile (compressive) strains.
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Strain-induced changes in band gaps are highly asymmetric and nonlinear.
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t-BC2N undergoes an indirect.→direct band-gap transition at εxx = −1.36%.
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Crystal-field splitting energy decreases from positive to negative at a certain tensile strain.
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IR-active phonon frequencies exhibit substantial red (blue) shifts under tensile (compressive) strains.