Electronic single- and two-particle excitations and their influence on electron, optical, and X-ray spectra are studied by ab initio methods and discussed in the light of experiments for InN and its eigenoxide In₂O₃. The theoretical approaches are based on iterative solution of the quasiparticle equation [1]. The resulting gaps 0.47 eV (zinc blende) and 0.71 eV (wurtzite) are close to the experimental data [2]. The total density of states (DOS) explains the XPS measurements [3]. There is excellent agreement between site- and orbital-projected DOS and X-ray absorption spectra [4]. The rigid shift between theory and experiment is identified as core exciton binding energy. The inclusion of excitonic effects yields optical spectra with details of the measured peak structure [5]. Our computational method [6] possesses an accuracy that allows the prediction of binding energies E_B for Wannier-Mott excitons. For InN we predict E_B < 7 meV. A pseudomorphic growth of the eigenoxide In₂O₃ on InN seems to be possible. Our new methods give the energy gaps of the different In₂O₃ polymorphs and explain the so-called indirect gap by interconduction band transitions [7]. The band alignment using the branch-point energy yields band discontinuities of a type-I heterostructure [8].

[1] F. Bechstedt et al., feature article in pss (b).

[2] P. Schley et al., pss (c) 5, 2342 (2008).

[3] P.D.C. King et al., PRB 77, 115213 (2008).

[4] L.F.J. Piper et al., PRB 76, 245204 (2007).

[5] J. Furthmüller et al., PRB 72, 205106 (2005).

[6] F. Fuchs et al., PRB 78, 085103 (2008).

[7] F. Fuchs, F. Bechstedt, PRB 77, 155107 (2008).

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/17914 must be provided.

1. Parameter-free calculations of electronic properties and optical transitions of MgO, ZnO, and CdO
2. Influence of Doping and Co-doping on the Optical and Electronic Properties of Si Nanocrystallites
3. Conduction band anisotropy of InN and GaN studied by synchrotron ellipsometry
4. Dielectric function of InN: Nonparabolicity and excitonic effects
5. Valence band structure of InN from x-ray photoemission studies