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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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Room-Temperature Solution-Synthesized p-Type Copper(I) Iodide Semiconductors for Transparent Thin-Film Transistors and Complementary Electronics
TL;DR: Transparent complementary inverters composed of p-type CuI and n-type indium gallium zinc oxide TFTs are demonstrated with clear inverting characteristics and voltage gain over 4.2 V by using a high permittivity ZrO2 dielectric layer replacing traditional SiO2.
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Electronic and transport properties of Li-doped NiO epitaxial thin films
Jiaye Zhang,Weiwei Li,Robert L. Z. Hoye,Judith L. MacManus-Driscoll,Melanie Budde,Oliver Bierwagen,Le Wang,Yingge Du,Matthew J. Wahila,Louis F. J. Piper,Tien-Lin Lee,Holly J. Edwards,Vinod R. Dhanak,Kelvin H. L. Zhang,Kelvin H. L. Zhang +14 more
TL;DR: In this article, the effect of Li doping on the electronic, optical and transport properties of NiO epitaxial thin films grown by pulsed laser deposition was investigated, and it was shown that Li doping significantly increases the p-type conductivity of the NiO, but all the films have relatively low room-temperature mobilities.
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Statistical Analysis of Coordination Environments in Oxides
David Waroquiers,Xavier Gonze,Gian-Marco Rignanese,Cathrin Alexandra Welker-Nieuwoudt,Frank Rosowski,Frank Rosowski,Michael Göbel,Stephan Schenk,Peter Degelmann,Rute André,Robert Glaum,Geoffroy Hautier +11 more
TL;DR: In this paper, a large-scale statistical analysis of the coordination environments of cations in oxides using a large set of experimentally observed compounds (about 8,000) is presented.
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p-Type Transparent Conducting Oxide/n-Type Semiconductor Heterojunctions for Efficient and Stable Solar Water Oxidation
Le Chen,Le Chen,Jinhui Yang,Jinhui Yang,Shannon Klaus,Shannon Klaus,Lyman J. Lee,Lyman J. Lee,Rachel Woods-Robinson,Rachel Woods-Robinson,Jie Ma,Jie Ma,Yanwei Lum,Yanwei Lum,Jason K. Cooper,Jason K. Cooper,Francesca M. Toma,Francesca M. Toma,Lin-Wang Wang,Lin-Wang Wang,Ian D. Sharp,Ian D. Sharp,Alexis T. Bell,Alexis T. Bell,Joel W. Ager,Joel W. Ager +25 more
TL;DR: The generality of the p-TCO protection approach is demonstrated by multihour, stable, water oxidation with n-InP/p-NiCo2O4 heterojunction photoanodes.
Journal ArticleDOI
High-Mobility Bismuth-based Transparent p-Type Oxide from High-Throughput Material Screening
Amit Bhatia,Geoffroy Hautier,Tan Nilgianskul,Anna Miglio,Jingying Sun,Hyung Joon Kim,Kee Hoon Kim,Shuo Chen,Gian-Marco Rignanese,Xavier Gonze,Jin Suntivich +10 more
TL;DR: In this paper, a bismuth-based double-perovskite oxide with high hole mobility and wide band gap was proposed to solve the problem of finding transparent p-type oxides with a Hall hole mobility above 30 cm$^2$/Vs.
References
More filters
Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
Journal ArticleDOI
BoltzTraP. A code for calculating band-structure dependent quantities
TL;DR: A program for calculating the semi-classic transport coefficients is described, based on a smoothed Fourier interpolation of the bands, which in principle should be exact within Boltzmann theory.
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