# Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations

## Abstract

Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.

- Authors:

- Publication Date:

- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 1035970

- Report Number(s):
- LLNL-PROC-529812

TRN: US201205%%520

- DOE Contract Number:
- W-7405-ENG-48

- Resource Type:
- Conference

- Resource Relation:
- Conference: Presented at: SPIE Photonics West, San Francisco, CA, United States, Jan 21 - Jan 26, 2012

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; ABSORPTION; BETHE-SALPETER EQUATION; ELECTRONIC STRUCTURE; ELECTRONS; EXCITONS; OPTICAL PROPERTIES; OXIDES; PERTURBATION THEORY; SPECTRA

### Citation Formats

```
Schleife, A, and Bechstedt, F.
```*Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations*. United States: N. p., 2012.
Web.

```
Schleife, A, & Bechstedt, F.
```*Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations*. United States.

```
Schleife, A, and Bechstedt, F. Wed .
"Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations". United States. https://www.osti.gov/servlets/purl/1035970.
```

```
@article{osti_1035970,
```

title = {Real-structure effects: Band gaps of Mg_xZn_{1-x}O, Cd_xZn_{1-x}O, and n-type ZnO from ab-initio calculations},

author = {Schleife, A and Bechstedt, F},

abstractNote = {Many-body perturbation theory is applied to compute the quasiparticle electronic structures and the optical-absorption spectra (including excitonic effects) for several transparent conducting oxides. We discuss HSE+G{sub 0}W{sub 0} results for band structures, fundamental band gaps, and effective electron masses of MgO, ZnO, CdO, SnO{sub 2}, SnO, In{sub 2}O{sub 3}, and SiO{sub 2}. The Bethe-Salpeter equation is solved to account for excitonic effects in the calculation of the frequency-dependent absorption coefficients. We show that the HSE+G{sub 0}W{sub 0} approach and the solution of the Bethe-Salpeter equation are very well-suited to describe the electronic structure and the optical properties of various transparent conducting oxides in good agreement with experiment.},

doi = {},

journal = {},

number = ,

volume = ,

place = {United States},

year = {Wed Feb 15 00:00:00 EST 2012},

month = {Wed Feb 15 00:00:00 EST 2012}

}