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.read more
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Journal ArticleDOI
Understanding the defect chemistry of tin monoxide
TL;DR: In this paper, a PBE0-vdW methodology was applied to the simulation of the native intrinsic defects of SnO, to further understand the conductivity, and the results indicated that n-type conductivity will not arise from intrinsic defects and donor doping would be necessary.
Journal ArticleDOI
Multi-component transparent conducting oxides: progress in materials modelling.
TL;DR: The challenge of the rational design of novel electroceramic materials is discussed, with a particular emphasis on the contributions of materials modelling, primarily based on density functional theory.
Journal ArticleDOI
Understanding the Crystallization Mechanism of Delafossite CuGaO2 for Controlled Hydrothermal Synthesis of Nanoparticles and Nanoplates
TL;DR: Considering the structural and chemical similarities between the Cu-based delafossite series compounds, the understanding of the hydrothermal chemistry and crystallization mechanism of CuGaO2 should also benefit syntheses of other similardelafossites such as CuAlO2 and CuScO2.
Journal ArticleDOI
Band structures of delafossite transparent conductive oxides from a self-consistent GW approach
F. Trani,F. Trani,Julien Vidal,Julien Vidal,Silvana Botti,Silvana Botti,Miguel A. L. Marques +6 more
TL;DR: In this article, a comparative study of the electronic band structures of the compounds CuMO2 M=B,Al,In,Ga which belong to the family of delafossite transparent conductive oxides is presented.
Journal ArticleDOI
(Cu2S2)(Sr3Sc2O5)−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis.
TL;DR: In this article, the geometry and electronic structure of [Cu2S2][Sr3Sc2O5] were studied using both GGA + U and HSE06, and conclusively it was shown to be a direct band gap material, with a hole effective mass at the valence band maximum.