First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping <italic>ε</italic>-GaSe crystal

First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

Huang Chang-Bao, Wu Hai-Xin^†,, Ni You-Bao, Wang Zhen-You, Qi Ming, Zhang Chun-Li

Total and partial density of states (left) and electronic band structure (right) of ε-GaSe, GaSe_0.75S_0.25, and β-GaS calculated by the DFT–LDA method. The zero of the energy scale is adjusted to the valence-band maximum.