Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus
Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus
复制标题
DOI：
10.1103/physrevb.89.201408
复制
发表时间：
2014-05-27
影响因子：
3.7
通讯作者：
Katsnelson, M. I.
中科院分区：
文献类型：
--
作者：
Rudenko, A. N.;Katsnelson, M. I.
通过在GW近似内对一到四层黑磷进行从头计算，我们得到了带隙的显着差异（类似于1.5 eV），这与最近的实验数据一致。根据所构建的四能带紧束缚模型对结果进行了分析，该模型准确地描述了带隙附近的单层和双层能带结构，并揭示了层间跳跃的重要作用，层间跳跃在很大程度上负责获得带隙差异。
By performing ab initio calculations for one-to four-layer black phosphorus within the GW approximation, we obtain a significant difference in the band gap (similar to 1.5 eV), which is in line with recent experimental data. The results are analyzed in terms of the constructed four-band tight-binding model, which gives accurate descriptions of the mono-and bilayer band structure near the band gap, and reveal an important role of the interlayer hoppings, which are largely responsible for the obtained gap difference.