First-principles study of group V and VII impurities in SnS2. (September 2015)

• Record Type: Journal Article
• Authors: Xia, Congxin; Zhao, Xu; Peng, Yuting; Zhang, Heng; Wei, Shuyi; Jia, Yu
• Is Part Of: Superlattices and microstructures. Volume 85(2015)
• Page Start: 664
• Page End: 671
• Publication Date: 2015-09
• Subjects: Semiconductors -- Optical materials -- Electronic structure -- ab initio calculations; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2015.05.050
• Languages: English
• ISSNs: 0749-6036

Abstract

Highlights: The transition level is dependent highly on the atom number in the periodic table. Group V atom can create deep acceptor impurity level inside the band gap. Group VII atom can create shallow transition level under Sn-rich growth conditions. Group VII atom substituting S atom may serve as a promising n -type doping. Abstract: Based on density functional theory, the electronic structure, formation energy and transition level of group V and VII atoms-doped SnS2 are investigated by means of first-principles methods. Numerical results show that the formation energy and transition level are dependent highly on the atom number in the periodic table. Group V atom substituting S atom has high formation energy and can create deep acceptor impurity level inside the band gap of SnS2 . However, our calculations also show that group VII atom substituting S atom may serve as a promising n -type doping in the SnS2 due to its negative formation energy and shallow transition level under the Sn-rich growth conditions.