(111)方向的InAs/GaSb超晶格材料电子结构的杂化泛函计算（英文）

Hybrid functional calculation of electronic structure of InAs/GaSb superlattice in (111) orientation

采用电子密度泛函理论方法计算了一系列(111)方向的InAs/GaSb超晶格的电子结构和能带结构.将杂化泛函的计算结果与普通密度泛函方法的计算结果进行了比较.Heyd-Scuseria-Ernzerhof(HSE)杂化与对固体修正的Perdew-Burke-Ernzerhof(PBE)近似结合的杂化泛函显示了较传统PBE方法和若干其他杂化泛函更符合实验数据的结果.采用该方法研究了InAs/GaSb超晶格的带隙随超晶格周期厚度以及InAs/GaSb比例变化的规律.其结果与以往实验结果符合很好.这些结果表明HSE-PBEsol方法对于估计InAs/GaSb超晶格的电子性质适用.

Electronic structures and band structures of a series of InAs/GaSb superlattice in （ 111 ） orientation were calculated by density functional theory （DFT） method. Heyd-Scuseria-Ernzerhof （HSE） hybridization coupled with revised Perdew-Burke-Ernzerhof （PBE） approximation for solids and surfaces （PBEsol） showed better con- sistency with the experimental measurements than conventional DPT and several compared hybrid functionals. The bandgap changes with periodic thickness and InAs/GaSb ratio of InAs/GaSb superlattice. The results are in good a- greement with the former experimental researches. These results indicate the feasibility of HSE coupled with PBE-sol method in prediction of the electronic properties of InAs/GaSb superlattice.