拉伸形变及电场作用对黑磷烯吸附Si原子电学特性影响的密度泛函理论研究  

Density functional theory study on influence of tensile deformation and electric field on electrical properties of Si atom adsorbed on black phosphorene

作　　者：卫琳 刘贵立 王家鑫 穆光耀 张国英[2] Wei Lin;Liu Gui-Li;Wang Jia-Xin;Mu Guang-Yao;Zhang Guo-Ying(College of Architecture and Civil Engineering,Shenyang University of Technology,Shenyang 110870,China;College of Physics,Shenyang Normal University,Shenyang 110034,China)

机构地区：[1]沈阳工业大学建筑与土木工程学院,沈阳110870 [2]沈阳师范大学物理学院,沈阳110034

出　　处：《物理学报》2021年第21期240-253,共14页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:51371049);辽宁省自然科学基金(批准号:20102173);辽宁省教育厅计划(批准号:LZGD2019003)资助的课题。

摘　　要：构建了覆盖度为2.778%的黑磷烯吸附硅原子模型,基于密度泛函理论计算了模型的电子特性,并通过应力及电场对其电子特性进行调控.研究表明:当前研究的覆盖度下, Si原子的吸附导致黑磷烯几何对称性被破坏,加剧了体系内的电荷转移,完成轨道再杂化.使黑磷烯带隙消失,实现了其由半导体向准金属的转变.其稳定的吸附位是位于P原子环中间的H位.拉伸和电场均降低了黑磷烯体系稳定性.拉伸形变使黑磷烯吸附Si原子结构打开带隙,且带隙与形变量成正比,实现对其带隙的调控.电场与拉伸共作用下,电场的引入使黑磷烯吸附Si原子带隙变窄且完成体系由直接带隙向间接带隙的转变.带隙依旧随形变量增加而增加.吸附Si原子的黑磷烯体系带隙可调性高于未吸附体系,且易于实现带隙的稳定调控.In this paper,a model of Si atom adsorbed on black phosphorene with a coverage of 2.778%is constructed and the electronic properties of the model are calculated based on density functional theory.Moreover,the electronic properties are regulated by stress and electric field.Under the coverage of the current research,the results show that the adsorption of Si atoms results in the destruction of the black phosphorene’s geometric symmetry,which intensifies the charge transfer in the system and completes the orbital re-hybrid.The band gap of black phosphorene thus disappears and the transition from semiconductor to quasi metal is completed.The stable adsorption is at the H site in the middle of the P atomic ring.Both tensile field and electric field reduce the stability of the system.Owing to the tensile deformation,the band gap is opened by the structure of Si atom adsorbed on black phosphorene.And since the band gap is proportional to the deformation variable,it can be regulated and controlled.Under the combined action of electric field and tensile,the introduction of the electric field leads the band gap of Si adsorbed on black phosphorene system to be narrowed and the transition from the direct band gap to an indirect one to be completed.The band gap still goes up in proportion to the increase of deformation.The band gap of Si atom adsorbed on black phosphorene system is more adjustable than that of the Si atom that is not adsorbed on black phosphorene system,and the stable adjustment of the band gap is more likely to be realized.

关 键 词：黑磷烯 电学特性 电场作用 拉伸形变 

分 类 号：TQ126.31[化学工程—无机化工] O647.3[理学—物理化学]