Novel Janus GaInX3 (X ¼ S, Se, Te) single-layers: first-principles prediction on structural, electronic,and transport properties
Tác giả: 25. Tuan V. Vu, Nguyen N. Hieu, A. A. Lavrentyev, O. Y. Khyzhun, Chu V. Lanh, A. I. Kartamyshev, Huynh V. Phuc and Nguyen V. Hieu
RSC Advances
Quyển: 12 Trang: 7973
Năm xuất bản: 3/2022
Tóm tắt
In this paper, the structural, electronic, and transport properties of Janus GaInX3 (X ¼ S, Se, Te) single-layers
are investigated by a first-principles calculations. All three structures of GaInX3 are examined to be stable
based on the analysis of their phonon dispersions, cohesive energy, and Born's criteria for mechanical
stability. At the ground state, The Janus GaInX3 is a semiconductor in which its bandgap decreases as the
chalcogen element X moves from S to Te. Due to the vertical asymmetric structure, a difference in the
vacuum level between the two surfaces of GaInX3 is found, leading to work functions on the two sides
being different. The Janus GaInX3 exhibit high directional isotropic transport characteristics. Particularly,
GaInX3 single-layers have high electron mobility, which could make them potential materials for
applications in electronic nanodevices
