Search for content and authors

Spectral properties of InN and related compounds from first principles

Friedhelm Bechstedt 

Friedrich-Schiller-Universitaet (IFTO), Max-Wien-Platz 1, Jena 07743, Germany


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 EB for Wannier-Mott excitons. For InN we predict EB < 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).

[8] A. Schleife et al., APL 94, 012104 (2009).

Legal notice
  • Legal notice:

Related papers

Presentation: Keynote lecture at E-MRS Fall Meeting 2009, Symposium A, by Friedhelm Bechstedt
See On-line Journal of E-MRS Fall Meeting 2009

Submitted: 2009-03-23 16:01
Revised:   2009-06-27 22:38