Silkin Vyacheslav M, Kogan Eugene, Gumbs Godfrey
Donostia International Physics Center (DIPC), Paseo de Manuel Lardizabal 4, E-20018 San Sebastián, Basque Country, Spain.
Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Ciencias Químicas, Universidad del País Vasco (UPV-EHU), Apdo. 1072, E-20080 San Sebastián, Basque Country, Spain.
Nanomaterials (Basel). 2021 Jun 13;11(6):1561. doi: 10.3390/nano11061561.
We present a detailed first-principles investigation of the response of a free-standing graphene sheet to an external perpendicular static electric field . The charge density distribution in the vicinity of the graphene monolayer that is caused by was determined using the pseudopotential density-functional theory approach. Different geometries were considered. The centroid of this extra density induced by an external electric field was determined as zim = 1.048 Å at vanishing , and its dependence on has been obtained. The thus determined zim was employed to construct the hybrid one-electron potential which generates a new set of energies for the image-potential states.
我们对独立石墨烯片对外加垂直静电场的响应进行了详细的第一性原理研究。利用赝势密度泛函理论方法确定了由[电场]引起的石墨烯单层附近的电荷密度分布。考虑了不同的几何结构。在电场强度为零时,由外部电场诱导的这种额外电荷密度的质心确定为zim = 1.048 Å,并得到了其对电场强度的依赖性。由此确定的zim用于构建混合单电子势,该势为镜像势态产生了一组新的能量。