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Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides.

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TLDR
It is shown that both properties are results of a large disparity between the fundamental gap and the apparent optical gap, a finding that could lead to a breakthrough in the study of bipolarly dopable wide-gap semiconductor oxides.
Abstract
Doping wide-gap materials p type is highly desirable but often difficult. This makes the recent discovery of p-type delafossite oxides, CuM(III)O2, very attractive. The CuM(III)O2 also show unique and unexplained physical properties: Increasing band gap from M(III) = Al,Ga, to In, not seen in conventional semiconductors. The largest gap CuInO2 can be mysteriously doped both n and p type but not the smaller gaps CuAlO2 and CuGaO2. Here, we show that both properties are results of a large disparity between the fundamental gap and the apparent optical gap, a finding that could lead to a breakthrough in the study of bipolarly dopable wide-gap semiconductor oxides.

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Journal ArticleDOI

Theoretical study of electronic structure, thermoelectric and thermodynamic properties of 2H-AgAlO2

TL;DR: In this paper, the electronic properties of AgAlO2 have been investigated using first principles calculations based on the full-potential linearized plane-wave method as implemented in WIEN2k package.
Journal ArticleDOI

Density Functional Theory Study of P-Type Transparent Conducting 2H-CuAlO2 Oxide

TL;DR: In this article, the structure and properties of 2H-CuAlO2 are calculated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory.
Journal ArticleDOI

First-principles studies of structural, mechanical, electronic, optical properties and pressure-induced phase transition of CuInO2 polymorph

TL;DR: In this paper, the first-principles density-functional theory within the generalized gradient approximation (GGA) was used to investigate the structural, elastic, mechanical, electronic, and optical properties and phase transition of CuInO 2.
Journal ArticleDOI

Thermoelectric properties of 2H-CuGaO2 for device applications: A first principle TB-mBJ potential study

TL;DR: In this paper, the structural, electronic, optical, and thermoelectric properties of delafossite type 2 H-CuGaO 2 using first principles calculations are reported.
Journal ArticleDOI

Perspective on the band structure engineering and doping control of transparent conducting materials

TL;DR: In this article, the authors present a brief review of the unique band structure and doping control of TCMs and discuss some of the remaining challenges and opportunities for the development of TCM in the near future.
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