First principles based screen for identification of transparent conductors

Li, Yuwei; Singh, David J.

doi:10.1039/c8tc05917a

Title: First principles based screen for identification of transparent conductors

Abstract

We present methods for screening semiconductors as transparent conductors leading to a simple application dependent fitness function. We report a simple first principles based screen amenable to high throughput calculations for transparent conductors. These include the effects of doping on transparency, which can be important. In particular, doping leads to conduction accompanied by losses in transparency, both of which are materials dependent, but rarely considered in computational materials selection. We consider both the Drude contribution to optical conductivity, as well as new interband transitions that arise as a material is doped. This leads to a simple application dependent optical and electrical fitness function (OEF) that can be applied to semiconductors to identify materials that may be useful transparent conductors. The OEF goes beyond the frequently discussed criteria of suitable band gap and low effective mass. Finally, we illustrate this by application to a number of proposed p-type transparent conducting materials.

Authors:

Li, Yuwei ^[1];

^[2]

North China Inst. of Aerospace Engineering, Langfang (China); Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

Publication Date:: Mon Feb 04 00:00:00 EST 2019

Research Org.:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1497394

Alternate Identifier(s):: OSTI ID: 1493942

Grant/Contract Number:: SC0014607

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Chemistry C

Additional Journal Information:: Journal Volume: 7; Journal Issue: 8; Journal ID: ISSN 2050-7526

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; Transparent conductors

Citation Formats


                    Li, Yuwei, and Singh, David J. First principles based screen for identification of transparent conductors.  United States: N. p., 2019. 
Web.  doi:10.1039/c8tc05917a.

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                    Li, Yuwei, & Singh, David J. First principles based screen for identification of transparent conductors.  United States.  https://doi.org/10.1039/c8tc05917a

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                    Li, Yuwei, and Singh, David J. Mon .  
"First principles based screen for identification of transparent conductors".  United States.  https://doi.org/10.1039/c8tc05917a.  https://www.osti.gov/servlets/purl/1497394.

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@article{osti_1497394,

  title        = {First principles based screen for identification of transparent conductors},

  author       = {Li, Yuwei and Singh, David J.},

  abstractNote = {We present methods for screening semiconductors as transparent conductors leading to a simple application dependent fitness function. We report a simple first principles based screen amenable to high throughput calculations for transparent conductors. These include the effects of doping on transparency, which can be important. In particular, doping leads to conduction accompanied by losses in transparency, both of which are materials dependent, but rarely considered in computational materials selection. We consider both the Drude contribution to optical conductivity, as well as new interband transitions that arise as a material is doped. This leads to a simple application dependent optical and electrical fitness function (OEF) that can be applied to semiconductors to identify materials that may be useful transparent conductors. The OEF goes beyond the frequently discussed criteria of suitable band gap and low effective mass. Finally, we illustrate this by application to a number of proposed p-type transparent conducting materials.},

  doi          = {10.1039/c8tc05917a},

  journal      = {Journal of Materials Chemistry C},

  number       = 8,

  volume       = 7,

  place        = {United States},

  year         = {Mon Feb 04 00:00:00 EST 2019},

  month        = {Mon Feb 04 00:00:00 EST 2019}

}

Copy to clipboard

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Works referencing / citing this record:

Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
journal, September 2019

Tran, Fabien; Doumont, Jan; Kalantari, Leila
Journal of Applied Physics, Vol. 126, Issue 11
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Similar Records

Title: First principles based screen for identification of transparent conductors

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Recent Developments in p-Type Oxide Semiconductor Materials and Devices journal, February 2016

Easily doped p-type, low hole effective mass, transparent oxides journal, February 2016

High-Mobility Bismuth-based Transparent p -Type Oxide from High-Throughput Material Screening journal, December 2015

Transparent Conducting Oxides—An Up-To-Date Overview journal, April 2012

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Quantification and impact of nonparabolicity of the conduction band of indium tin oxide on its plasmonic properties journal, November 2014

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Merits and limits of the modified Becke-Johnson exchange potential journal, May 2011

Transparent p -Type Conducting Oxides: Design and Fabrication of p-n Heterojunctions journal, August 2000

New n -Type Transparent Conducting Oxides journal, August 2000

Evaporated Sn‐doped In 2 O 3 films: Basic optical properties and applications to energy‐efficient windows journal, December 1986

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Room-temperature fabrication of transparent flexible thin-film transistors using amorphous oxide semiconductors journal, November 2004

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Electronic and optical properties of AgAlO2: A first-principles study journal, April 2017

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High-throughput search of ternary chalcogenides for p-type transparent electrodes journal, March 2017

Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators journal, August 1995

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New stable ternary alkaline-earth metal Pb(II) oxides: Ca / Sr / BaPb 2 O 3 and BaPbO 2 journal, October 2017

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Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

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Transparent Electronics Based on Transfer Printed Aligned Carbon Nanotubes on Rigid and Flexible Substrates journal, December 2008

Transparent Electrodes for Efficient Optoelectronics journal, March 2017

Electronic correlations in the iron pnictides journal, July 2009

Transparent Conducting Oxides journal, August 2000

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction journal, June 2015

p -type conductivity in CuCr1−xMgxO2 films and powders journal, June 2001

Electrochemical Synthesis of Nanocrystalline In<SUB>2</SUB>O<SUB>3</SUB>:Sn (ITO) in an Aqueous System with Ammonium Acetate as Conducting Salt journal, April 2009

Transparent conductors—A status review journal, April 1983

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Generalized Gradient Approximation Made Simple
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Easily doped p-type, low hole effective mass, transparent oxides
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High-Mobility Bismuth-based Transparent p -Type Oxide from High-Throughput Material Screening
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High mobility transparent thin-film transistors with amorphous zinc tin oxide channel layer
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Hybrid functionals based on a screened Coulomb potential
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Quantification and impact of nonparabolicity of the conduction band of indium tin oxide on its plasmonic properties
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p-type transparent conducting oxides
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journal, December 1986

Present status of transparent conducting oxide thin-film development for Indium-Tin-Oxide (ITO) substitutes
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Electronic structure and defect properties of $B_{6} O$ from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor
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Tuning optical properties of transparent conducting barium stannate by dimensional reduction
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Computational discovery of p-type transparent oxide semiconductors using hydrogen descriptor
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High-throughput search of ternary chalcogenides for p-type transparent electrodes
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Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations
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Ternary chalcogenides $C s_{2} Z n_{3} S e_{4}$ and $C s_{2} Z n_{3} T e_{4}$ : Potential $p$ -type transparent conducting materials
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Infrared absorption and visible transparency in heavily doped p -type BaSnO ₃
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BoltzTraP. A code for calculating band-structure dependent quantities
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Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
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Properties of the ferroelectric visible light absorbing semiconductors: ${Sn}_{2} P_{2} S_{6}$ and ${Sn}_{2} P_{2} {Se}_{6}$
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Transparent Electronics Based on Transfer Printed Aligned Carbon Nanotubes on Rigid and Flexible Substrates
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journal, June 2015

p -type conductivity in CuCr1−xMgxO2 films and powders
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Electrochemical Synthesis of Nanocrystalline In<SUB>2</SUB>O<SUB>3</SUB>:Sn (ITO) in an Aqueous System with Ammonium Acetate as Conducting Salt
journal, April 2009

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