GaN及其Ga空位的电子结构

用团簇埋入自洽计算法对宽禁带半导体GaN的电子结构进行了自旋极化的、全电子、全势场的从头计算,得到了与实验值符合的GaN晶体禁带宽度以及价带中N2p带、N2s带和Ga3d带之间的相对位置.在此基础上Ga空位计算(无晶格畸变)显示,Ga空位周围的费米面显著高于正常GaN晶格的费米面.因此Ga空位周围N原子的处于费米面上的2p电子很易被激发成正常晶格处的传导电子 关键词： GaN 电子结构 团簇埋入自洽计算

The electronic structure of GaN and a single Ga-vacancy in GaN crystal

The spin polarized, all electron, full potential ab initio calculations have been performed for the electronic structure of a wide band gap semiconductor GaN using the self consistent cluster embedding (SCCE) calculation method. The obtained band gap and relative positions of N 2p, N 2s and Ga 3d valence bands agree with the experimental data. Using the bulk results, the electronic structure of a single Ga-vacancy in GaN crystal (without lattice distortion) is calculated. It is shown that the Fermi level around the Ga-vacancy is much higher than the Fermi level of a normal lattice. So it should be easy for the 2p electrons at the Fermi level, which belongs to the N atoms around the Ga-vacancy, to become conducting electrons at the normal lattice.