Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals-Reference-Cited by-同舟云学术

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2 using GGA and B3LYP functionals

Published:2016 Issue:21 Volume:18 Page:14317-14322
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Qi-Jun¹²³⁴⁵,Jiao Zhen¹²³⁴⁵,Liu Fu-Sheng¹²³⁴⁵,Liu Zheng-Tang⁶⁷⁸⁹

Affiliation:

1. School of Physical Science and Technology

2. Southwest Jiaotong University

3. Key Laboratory of Advanced Technologies of Materials

4. Ministry of Education of China

5. Chengdu 610031

6. State Key Laboratory of Solidification Processing

7. Northwestern Polytechnical University

8. Xi'an 710072

9. People's Republic of China

Abstract

The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO₂ were studied using first-principles density functional theory.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02066F

Reference35 articles.

1. P-type electrical conduction in transparent thin films of CuAlO2

2. Effects of Electronic and Lattice Polarization on the Band Structure of Delafossite Transparent Conductive Oxides

3. Band structure calculations of CuAlO2, CuGaO2, CuInO2, and CuCrO2by screened exchange

4. Origin ofp-type conduction in single-crystalCuAlO2

5. Electronic properties of3R-CuAlO2under pressure: Three theoretical approaches

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