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Journal ArticleDOI

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

Metastability and Photoelectrochemical Properties of Cu2SnO3 and Cu2–xLixTiO3: Two Cu(I)-Based Oxides with Delafossite Structures

TL;DR: In this article , p-type Cu(I)-based semiconductors were synthesized using cation-exchange reactions between delafossite-type layered precursors and CuCl flux, yielding Cu2SnO3 (I) and Cu2-xLixTiO3(II, xmin ∼ 0.51 me for I and ∼0.41 me for II).
Journal ArticleDOI

First-Principles Study of Pressure-Induced Phase Transition in CuGaO 2

TL;DR: In this paper, the structural, elastic, electronic properties, and pressure-induced phase transition of CuGaO2 were studied by using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory.
Journal ArticleDOI

Effect of site geometry on oxygen K, and silver and gallium L2,3 energy loss spectra of AgGaO2 polymorphs: A DFT study.

R. Nejatipour, +1 more
- 28 Dec 2022 - 
TL;DR: In this article , the effect of local coordination and site symmetry on the electron energy structure of AgGaO2 polymorphs was examined by means of ab initio calculations of the electron density of states and energy loss near edge structure (ELNES) analysis.
Journal ArticleDOI

Calculation of Electronic and Optical Properties of AgGaO 2 Polymorphs Using Many-Body Approaches

TL;DR: In this article, the Bethe-Salpeter equation (BSE) was used to calculate the optical properties of AgGaO2 in rhombohedral, hexagonal, and orthorhombic phases.
Book ChapterDOI

Theoretical Modeling of Oxide-Photocatalysts for PEC Water Splitting

TL;DR: In this article, the authors discuss some of the challenging aspects of the oxide photocatalysts from the theoretical perspective and discuss the fundamental problems of photo-conduction properties in oxides at the electronic level.
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