Multiscale simulation method based on tetravalent compound heterojunction structure

Abstract

The invention discloses a multiscale simulation method based on tetravalent compound heterojunction structure. The method comprises the steps of modeling an atomic layer of a tetravalent compound heterojunction material, calculating material characteristics and the like. The method mainly comprises the following steps: carrying out material structure modeling on a tetravalent compound heterojunction from an atomic layer; analyzing the spatial heterostructure of an example material, wherein the effect of VanderWaals force in the heterostructure needs to be considered; analyzing the characteristics of the heterojunction material by using a first principle, so that the characteristics of energy band, state density and the like are obtained. According to the method, the first principle, the density functional theory and the plane wave and pseudo potential theory are combined. The system-level multi-scale method of the local Weibull function is maximized, and the method has important significance for exploring the performance of related materials of novel tetravalent compound heterostructure two-dimensional materials.

Description

technical field [0001] The invention relates to a material simulation method, in particular to a multi-scale simulation method based on a tetravalent compound heterojunction structure. Background technique [0002] Two-dimensional materials have become one of the hot frontier scientific and technological fields. Two-dimensional materials are usually thin films composed of one or several layers of atoms, so they are very thin and have excellent electrical, mechanical, thermal, and optical properties. New two-dimensional materials Since the discovery of graphene in 2004, the search for other new two-dimensional crystal materials has been at the forefront of the field of two-dimensional material research. Just like graphene, other two-dimensional crystals with large size and high quality are not only very important for exploring new physical phenomena and properties under the two-dimensional limit, but also have many novel applications in the fields of electronics and optoelec...

AI Technical Summary

Problems solved by technology

Therefore, at present, the heterostructure of new two-dimensional materials is still in the exploratory stage, and the research on the application of tetravalent compound heterojunctions to new two-dimensional material devices is very scarce, and the simulation method proposed from the atomic level is very important to promote the development of this problem. research is crucial

Images