单层SbAs和BiSb的表面修饰调控

基于密度泛函理论的第一性原理计算,研究了V族二维层状材料SbAs和BiSb在全氢化和全氟化后体系的晶体结构、稳定性和电子结构.计算结果表明,全氢化后SbAs和BiSb由buckled结构转变为准平面结构,而全氟化后则转变为low-buckled结构.同时,本征、全氢化和全氟化的SbAs和BiSb均具有很好的稳定性,具备实验合成的可能性.电子结构的分析表明,全氢化和全氟化后SbAs和BiSb均由宽带隙半导体转变为窄带隙的直隙半导体,且其能带结构仍具有很好的线性色散.通过对准平面和low-buckled结构SbAs和BiSb电子结构的进一步分析,揭示了全氢化和全氟化后体系能带变化的原因.在h-BN衬底上的计算结果显示,由于两者间的弱耦合作用,使得全氢化和全氟化SbAs的直隙半导体特征得以保留,表明其在未来光电子设备等领域中具有广泛的应用前景.     

Electric field manipulation of multiple nonequivalent Dirac cones in the electronic structures of hexagonal CrB_4 sheet

Two-dimensional materials with Dirac cones have significant applications in photoelectric technology. The origin and manipulation of multiple Dirac cones need to be better understood. By first-principle calculations, we study the influence of external fields on the electronic structure of the hexagonal CrB_4 sheet with double nonequivalent Dirac cones. Our results show that the two cones are not sensitive to tensile strain and out-of-plane electric field, but present obviously different behaviors under the in-plane external electric field(along the B-B direction), i.e., one cone holds while the other vanishes with a gap opening. More interestingly, a new nonequivalent cone emerges under a proper in-plane electric field. We also discuss the origin of the cones in CrB_4 sheet. Our study provides a new method on how to obtain Dirac cones by the external field manipulation, which may motivate potential applications in nanoelectronics.