Abstract
In this work, band gaps of the delafossite Cu-based transparent conducting oxides 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.
2 More- Received 14 May 2014
- Revised 10 September 2014
DOI:https://doi.org/10.1103/PhysRevB.90.115150
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