Nduwimana A, Musin R N, Smith A M, Wang Xiao-Qian
Department of Physics and Center for Functional Nanoscale Materials, Clark Atlanta University, Atlanta, Georgia 30314, USA.
Nano Lett. 2008 Oct;8(10):3341-4. doi: 10.1021/nl8017725. Epub 2008 Aug 28.
We have derived an analytical effective-mass model and employed first-principles density functional theory to study the spatial confinement of carriers in core-shell and multishell structured semiconductor nanowires. The band offset effect is analyzed based on the subband charge density distributions, which is strongly dependent upon the strain relaxation. First-principles calculation results for spatially confined Si/Ge and GaN/GaP nanowires indicate accumulation of a Ge-core hole gas and a GaN-core electron gas, respectively, in agreement with experimental observations.
我们推导了一个解析有效质量模型，并采用第一性原理密度泛函理论来研究核壳结构和多壳结构半导体纳米线中载流子的空间限制。基于子带电荷密度分布分析了带隙偏移效应，该效应强烈依赖于应变弛豫。空间受限的Si/Ge和GaN/GaP纳米线的第一性原理计算结果分别表明存在Ge核空穴气和GaN核电子气的积累，这与实验观察结果一致。
