Using first principle calculations, we have studied the structural and electronic properties of two dimensional bilayers of indium and gallium chalcogenides. With density functional theory corrected for van der Waals interactions, the different modes of stacking were investigated in a systematic way, and several of them were found to compete in energy. Then, their band structures were obtained with the GW approximation and found to correspond to indirect bandgap semiconductors with a small dependency on the mode of stacking. Finally, by analysing the electron density, it appeared that GaSe–InS is a promising system for electron-hole separation.

中文翻译：

---

一个从头铟和镓硫属化物双层的电子结构的研究

使用第一原理计算，我们研究了铟和镓硫属元素化物的二维双层的结构和电子性质。通过对范德华相互作用进行校正的密度泛函理论，系统地研究了不同的堆积方式，发现其中几种在能量上竞争。然后，通过GW近似获得它们的能带结构，并发现它们对应于间接带隙半导体，且对堆叠模式的依赖性很小。最后，通过分析电子密度，看来GaSe-InS是用于电子-空穴分离的有前途的系统。