中国物理B ›› 2016, Vol. 25 ›› Issue (8): 86201-086201.doi: 10.1088/1674-1056/25/8/086201
• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇 下一篇
Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽)
Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽)
摘要: The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe1-xSx (x=0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe1-xSx (x=0, 0.25, and 1). Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C11 and C66. Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε-GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of SSe, rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.
中图分类号: (Elastic moduli)