First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure
First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure
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DOI：
10.1103/physrevb.102.235407
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发表时间：
2020-06
影响因子：
3.7
通讯作者：
Hirokazu Nitta;T. Yonezawa;A. Fleurence;Y. Yamada-Takamura;T. Ozaki
中科院分区：
文献类型：
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作者：
Hirokazu Nitta;T. Yonezawa;A. Fleurence;Y. Yamada-Takamura;T. Ozaki
用第一性原理方法研究了最近发现的一种新的多晶型GaS单层膜的结构稳定性和电子态。AP相GaS单层结构稳定，能量和晶格常数与传统的三棱柱(P)结构的GaS单层的基态计算结果相差不大。此外，P相单分子膜和AP相单分子膜在拉伸应变下的相对稳定性发生了逆转。这些计算结果为理解外延生长的GaS薄膜中AP相GaS单分子膜的形成机理提供了理论依据。
The structural stability and electronic states of GaSe monolayer with trigonal-antiprismatic (AP) structure, which is a recently discovered new polymorph, were studied by first-principles calculations. The AP phase GaSe monolayer was found stable, and the differences in energy and lattice constant were small when compared to those calculated for a GaSe monolayer with conventional trigonal-prismatic (P) structure which was found to be the ground state. Moreover, it was revealed that the relative stability of P phase and AP phase GaSe monolayers reverses under tensile strain. These calculation results provide insight into the formation mechanism of AP phase GaSe monolayers in epitaxially-grown GaSe thin films.