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Identification and design principles of low hole effective mass p-type transparent conducting oxides
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TLDR
In this paper, the authors conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps.Abstract:
The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type transparent con- ducting oxides are present in many devices, their p-type counterparts are not largely com- mercialized, as they exhibit much lower carrier mobilities due to the large hole effective masses of most oxides. Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.read more
Citations
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Improving the electrical and optical properties of CuCrO 2 thin film deposited by reactive RF magnetron sputtering in controlled N 2 /Ar atmosphere
TL;DR: In this paper, the influence of N2 reactive gas on the structural, electrical and optical properties of CuCrO2 thin film deposited on the quartz substrate using RF magnetron sputtering was investigated.
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Modelling potential photovoltaic absorbers Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te) using density functional theory.
TL;DR: The PBEsol+U results are shown to achieve better agreement with experiment than HSE06 in terms of both lattice constants and band gaps, demonstrating that higher level theoretical methods do not automatically result in a greater level of accuracy than their computationally less expensive counterparts.
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Bridging the p-type transparent conductive materials gap: synthesis approaches for disperse valence band materials
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Effects of the Hubbard U on density functional-based predictions of BiFeO$_3$ properties.
TL;DR: In this article, the effects of the U parameter on the structural, ferroelectric and electronic properties of bismuth ferrite (BFO) have been investigated and it has been shown that the structural and ferroidelectric properties change negligibly in the range of U typically considered for BFO (3-5 eV).
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Cross-Plane Carrier Transport in Van der Waals Layered Materials.
Sina Najmaei,Mahesh R. Neupane,Barbara Nichols,Robert A. Burke,Alexander L. Mazzoni,Matthew L. Chin,Daniel Rhodes,Luis Balicas,Aaron D. Franklin,Madan Dubey +9 more
TL;DR: Results indicate that the distinct cross-plane carrier transport characteristics of the two materials are a result of material thermal properties and thermally mediated transport of carriers through the van der Waals gaps.
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