当前位置: X-MOL 学术Solid State Commun. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Electronic properties of SrFCl and SrFBr monolayers using density functional theory and GW approximation
Solid State Communications ( IF 2.1 ) Pub Date : 2021-06-26 , DOI: 10.1016/j.ssc.2021.114430
M. Barhoumi , N. Sfina , M. Said

Two-dimensional materials, known as 2D materials, have attracted increasing interest in recent years. 2D semiconductors can potentially be used in a multitude of applications in flexible electronics and atomic applications. In this framework, we investigate the structural, vibrational, and electronic properties of new 2D SrFCl and SrFBr monolayers, employing density functional theory and beyond with GW approximation. We have obtained these monolayers are dynamically stable since there are not imaginary modes in their phonon dispersion, confirming the stability of the two-dimensional form of these compounds. Our GW results show that the bandgap energy of SrFCl monolayer is significantly larger than the bandgap of PbFCl monolayer (6.38 eV with GW) by 1.17 eV. Further, the bandgap energy value obtained for the SrFBr monolayer is larger than the bandgap of the PbFI sheet (6.64 eV with GW) by 0.62 eV.



中文翻译:

使用密度泛函理论和 GW 近似的 SrFCl 和 SrFBr 单层的电子特性

二维材料,即二维材料,近年来引起了越来越多的关注。2D 半导体可用于柔性电子和原子应用中的多种应用。在这个框架中,我们利用密度泛函理论和 GW 近似研究了新型 2D SrFCl 和 SrFBr 单层的结构、振动和电子特性。我们已经获得这些单层是动态稳定的,因为它们的声子色散中没有虚模,证实了这些化合物的二维形式的稳定性。我们的 GW 结果表明 SrFCl 单层的带隙能量显着大于 PbFCl 单层的带隙(6.38 eV 与 GW)1.17 电子伏特。此外,为 SrFBr 单层获得的带隙能量值比 PbFI 片的带隙(6.64 eV,GW)大 0.62 电子伏特。

更新日期:2021-06-29
down
wechat
bug