First-principles study of the growth and diffusion of B and N atoms on the sapphire surface with h-BN as the buffer layer  

作　　者：Jianyun Zhao Xu Li Ting Liu Yong Lu Jicai Zhang 

机构地区：[1]College of Mathematics and Physics,Beijing University of Chemical Technology,Beijing 100029,China [2]State Key Laboratory of Chemical Resource Engineering,Beijing University of Chemical Technology,Beijing 100029,China

出　　处：《Journal of Semiconductors》2021年第8期66-72,共7页半导体学报（英文版）

基　　金：partly supported by the National Natural Science Foundation of China(61874007,12074028);the Beijing Municipal Natural Science Foundation(4182046);Shandong Provincial Major Scientific and Technological Innovation Project(2019JZZY010209);Key-area research and the development program of Guangdong Province(2020B010172001);the Fundamental Research Funds for the Central Universities(buctrc201802,buctrc201830,buctrc202127)。

摘　　要：Currently,the preparation of large-size and high-quality hexagonal boron nitride is still an urgent problem.In this study,we investigated the growth and diffusion of boron and nitrogen atoms on the sapphire/h-BN buffer layer by first-principles calculations based on density functional theory.The surface of the single buffer layer provides several metastable adsorption sites for free B and N atoms due to exothermic reaction.The adsorption sites at the ideal growth point for B atoms have the lowest adsorption energy,but the N atoms are easily trapped by the N atoms on the surface to form N-N bonds.With the increasing buffer layers,the adsorption process of free atoms on the surface changes from exothermic to endothermic.The diffusion rate of B atoms is much higher than that of the N atoms thus the B atoms play a major role in the formation of B-N bonds.The introduction of buffer layers can effectively shield the negative effect of sapphire on the formation of B-N bonds.This makes the crystal growth on the buffer layer tends to two-dimensional growth,beneficial to the uniform distribution of B and N atoms.These findings provide an effective reference for the h-BN growth.

关 键 词：hexagonal boron nitride buffer layer first-principles calculations molecular dynamics 

分 类 号：TQ128.1[化学工程—无机化工]