Application of the high-performance computing for the study of electronic and structural properties of InN and GaN thin films on Si(lll) substrate

Аuthors

Abgarian K. К.^*, Bazhanov D. I.^**, Mutigullin I. V.^***

Lomonosov Moscow State University, 1, Leninskie Gory, Moscow, 119991, Russia

*e-mail: kristal83@mail.ru
**e-mail: dmibaz@sols347-5.phys.msu.ru
***e-mail: mutigullin@gmail.com

Abstract

In this work ab initio study of atomic and electronic structure of InN and GaN on Si(lll) substrate was carried out in the framework of the Density functional theory. Obtained results are able to describe the structure of InN/Si interface on the atomic level and the impact of tensile and compressive strain on the width of the band gap of InN and GaN.

Keywords:

: mathematical modeling, ab initio calculations, crystalline structures, semiconductor heterostractures, solid state physics, pseudo-potentials, density of states.