论文标题
第一原则研究单层GASE的稳定性和电子结构，具有三角抗抗抗酸结构
First-principles study on the stability and electronic structure of monolayer GaSe with trigonal-antiprismatic structure
论文作者
论文摘要
通过第一原理计算，研究了GASE单层GASE单层的结构稳定性和电子状态。发现AP相GASE单层稳定，与使用常规三角抗（P）结构的GASE单层计算的差异相比，能量和晶格常数的差异很小，该结构被认为是基态。此外，揭示了P相和AP相位GASE单层的相对稳定性在拉伸应变下逆转。这些计算结果提供了对外延生长的GASE薄膜中AP相位GASE单层的形成机理的见解。
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.
