Cr掺杂AlN半导体电磁性质的第一性原理研究

基于密度泛函理论(DFT)的第一性原理方法,在广义梯度近似(GGA)下分别计算了无掺杂和掺杂过渡金属Cr原子的AlN半导体的电磁性质,结果表明,掺杂后AlN由半导体转变为半金属,并具有较宽的半金属能隙.当掺杂浓度为25%、12.5%、5.6%时,半金属能隙分别为0.8eV、1.1eV、1.2eV.以掺杂浓度为12.5%的Cr-AlN(2×2×1)为例,详细分析了其能带结构、态密度分布和电子布居数以及磁矩等.

First-principles Study on Electromagnetic Properties of Cr Doped AlN Semiconductor

The electromagnetic properties of transition metal Cr doped AlN semiconductor is studied by densityfunctional theory using the generalized gradient approximation(GGA) for the exchange-correlation potential.The pure AlN crystal and Cr doped AlN are calculated respectively,the results indicate that Cr doped AlN is a semi-metal with a wide range of half-metallic energy gap.When the Cr doped concentration is 25%,12.5%,5.6%,the half-metallic energy gap is 0.8eV,1.1eV and 1.2eV,respectively.In this paper,Cr-AlN(2×2×1)(Cr doped concentration is 12.5%) is taken for an example to analyze its band structures,density of states,electron population and the magnetic moment,etc.