首页|First-principles study of the growth and diffusion of B and N atoms on the sapphire surface with h-BN as the buffer layer
First-principles study of the growth and diffusion of B and N atoms on the sapphire surface with h-BN as the buffer layer
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国家科技期刊平台
NETL
NSTL
万方数据
维普
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-prin-ciples calculations based on density functional theory.The surface of the single buffer layer provides several metastable adsorp-tion 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 in-creasing buffer layers,the adsorption process of free atoms on the surface changes from exothermic to endothermic.The diffu-sion 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.
国家科技期刊平台
NSTL
万方数据
维普
