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Controlling the electronic properties of quasi-2D borophene/GaN and borophene/ZnO van der Waals heterostructures through deformation
Russian version
Slepchenkov M.M. 1, Kolosov D.A. 1, Glukhova O.E. 1,2
1Saratov State University, Saratov, Russia
2I.M. Sechenov First Moscow State Medical University, Moscow, Russia
Email: slepchenkovm@mail.ru, demkol.93@mail.ru, glukhovaoe@info.sgu.ru
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Within the framework of density functional theory, an ab initio study of the influence of uniaxial and biaxial compression/tension deformation on the electronic properties of two types of van der Waals quasi-2D heterostructures is carried out. The first type of heterostructures is formed by 2D monolayers of buckled triangular borophene and graphene-like gallium nitride. The second type of heterostructures is formed by 2D monolayers of buckled triangular borophene and graphene-like zinc oxide. The cases of deformation that lead to the appearance of an energy gap in the band structure of the studied heterostructures are determined. To explain the reason for the opening of the gap, calculations of the distributions of the total and partial densities of electronic states are performed. A numerical estimate of the magnitude of the p-type Schottky barrier for holes and the n-type Schottky barrier for electrons in borophene/GaN and borophene/ZnO heterostructures is given. Keywords: density functional theory, band structure, density of states, energy gap, Schottky barrier.
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