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Acceptor and Donor Impurity States in Group V and VII Atom-doped Two-dimensional GeSe Monolayer
XIONG Zonggang, DU Juan, ZHANG Xianzhou
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2019, 36 (6): 733-741.   DOI: 10.19596/j.cnki.1001-246x.7961
Abstract442)   HTML3)    PDF (9373KB)(1284)      
With first-principles calculations, we investigate characteristics of n-and p-type impurities by means of group V and VII atoms substituting selenide atoms in GeSe monolayer. It shows that formation energy increases with increasing impurity atomic size. For group V atom-doped GeSe monolayer systems, calculated transition levels indicate that F, Cl, Br or I dopant provides n-type deeper donor impurity states. However, for group VII atom-doped cases, N, P or As dopant provides n-type shallow acceptor impurity states. It provides theoretical reference for related experimental research.
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