Electronic structure calculations of delafossite Cu-based transparent conducting oxides CuMO2 (M=B,Al,Ga,In) by quasiparticle self-consistent GW approximation and Tran-Blaha's modified Becke-Johnson exchange potential

Abdulmutta Thatribud and Teparksorn Pengpan
Phys. Rev. B 90, 115150 – Published 26 September 2014

Abstract

In this work, band gaps of the delafossite Cu-based transparent conducting oxides CuMO2 (M=B,Al,Ga,In) are calculated by density functional theory (DFT) implemented with many-body perturbation theory (MBPT) based on quasiparticle self-consistent GW approximation (QPscGW) and with Tran-Blaha's modified Becke-Johnson functional (DFT-TB09). Their band gaps are explicitly improved from DFT within local density approximation (LDA). Their optical absorption spectra are also calculated by solving Bethe-Salpeter equation (BSE) that includes the electron-hole correlation effect; they show strong excitonic peaks.

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  • Received 14 May 2014
  • Revised 10 September 2014

DOI:https://doi.org/10.1103/PhysRevB.90.115150

©2014 American Physical Society

Authors & Affiliations

Abdulmutta Thatribud and Teparksorn Pengpan

  • Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90110, Thailand

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Issue

Vol. 90, Iss. 11 — 15 September 2014

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