Band structures and optical spectra of InN polymorphs: Influence of quasiparticle and excitonic effects
Band structures and optical spectra of InN polymorphs: Influence of quasiparticle and excitonic effects
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DOI：
10.1103/physrevb.72.205106
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发表时间：
2005-11
影响因子：
3.7
通讯作者：
J. Furthmüller;P. Hahn;F. Fuchs;F. Bechstedt
中科院分区：
文献类型：
--
作者：
J. Furthmüller;P. Hahn;F. Fuchs;F. Bechstedt
我们提出了在纤锌矿、锌闪锌矿和岩盐结构中结晶的InN的电子结构和光学性质的初步计算。它们基于融合良好的原子几何，包括电子的影响。准粒子方面是在一个近似的框架中描述的。准粒子效应和斥力对带结构的影响是相反的。讨论了多晶带隙小、电子亲和力大等能带结构特点。用非抛物带和临界点处的高能光学跃迁来解释介电函数的频率依赖性。激子效应通过整个光谱的整体红移和振荡强度的重新分配极大地影响光吸收。根据最近的实验，对结果进行了批判性的讨论。
We presentab initiocalculations of the electronic structure and the optical properties of InN crystallizing in wurtzite, zinc-blende, and rocksalt structures. They are based on well converged atomic geometries including the effect of the Inelectrons. The quasiparticle aspect is described in the framework of aapproximation. The opposite influence of quasiparticle effects and therepulsion is demonstrated for the band structures. The pecularities of the band structures such as the small gap of theandpolymorphs and their large electron affinity are discussed. The frequency dependence of the dielectric functions is explained in terms of nonparabolic bands and high-energy optical transitions at critical points. Excitonic effects drastically influence the optical absorption by an overall redshift of the entire spectrum and a redistribution of oscillator strengths. The results are critically discussed in the light of recent experiments.