Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles

Li, Yuwei; Sun, Jifeng; Singh, David J.

doi:10.1103/PhysRevMaterials.2.035003

Title: Optical and electronic properties of doped $p$ -type CuI: Explanation of transparent conductivity from first principles

Abstract

In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.

Authors:

Li, Yuwei ^[1]; Sun, Jifeng ^[1]; Singh, David J. ^[1]

Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy

Publication Date:: Mon Mar 26 00:00:00 EDT 2018

Research Org.:: Univ. of Missouri, Columbia, MO (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)

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

OSTI Identifier:: 1430646

Alternate Identifier(s):: OSTI ID: 1429573

Grant/Contract Number:: SC0001299; FG02-09ER46577

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 14 SOLAR ENERGY; transparent conductor

Citation Formats


                    Li, Yuwei, Sun, Jifeng, and Singh, David J. Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevMaterials.2.035003.

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                    Li, Yuwei, Sun, Jifeng, & Singh, David J. Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles.  United States.  https://doi.org/10.1103/PhysRevMaterials.2.035003

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                    Li, Yuwei, Sun, Jifeng, and Singh, David J. Mon .  
"Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles".  United States.  https://doi.org/10.1103/PhysRevMaterials.2.035003.  https://www.osti.gov/servlets/purl/1430646.

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@article{osti_1430646,

  title        = {Optical and electronic properties of doped p-type CuI: Explanation of transparent conductivity from first principles},

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

  abstractNote = {In this paper, we report the properties of the reported transparent conductor CuI, including the effect of heavy p-type doping. The results, based on first-principles calculations, include an analysis of the electronic structure and calculations of optical and dielectric properties. We find that the origin of the favorable transparent conducting behavior lies in the absence in the visible of strong interband transitions between deeper valence bands and states at the valence-band maximum that become empty with p-type doping. Instead, strong interband transitions to the valence-band maximum are concentrated in the infrared with energies below 1.3 eV. This is contrast to the valence bands of many wide-band-gapmaterials. Turning to the mobility,we find that the states at the valence-band maximum are relatively dispersive. This originates from their antibonding Cu d–I p character. We find a modest enhancement of the Born effective charges relative to nominal values, leading to a dielectric constant ε(0) = 6.3. This is sufficiently large to reduce ionized impurity scattering, leading to the expectation that the properties of CuI can still be significantly improved through sample quality.},

  doi          = {10.1103/PhysRevMaterials.2.035003},

  journal      = {Physical Review Materials},

  number       = 3,

  volume       = 2,

  place        = {United States},

  year         = {Mon Mar 26 00:00:00 EDT 2018},

  month        = {Mon Mar 26 00:00:00 EDT 2018}

}

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Figures / Tables:

FIG. 1.: Calculated valence band density of states showing the Cu-3d states with the PBE0 hybrid functional (black) and GGA+U method when U= 4.7 eV (red), 4.8 eV (blue) and 4.9 eV (green). Here J is set to 0 and the energy zero is at the valence band maximum.

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Works referencing / citing this record:

Double perovskites as p-type conducting transparent semiconductors: a high-throughput search
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Properties of the ferroelectric visible light absorbing semiconductors: ${Sn}_{2} P_{2} S_{6}$ and ${Sn}_{2} P_{2} {Se}_{6}$

Journal Article Li, Yuwei ; Singh, David J. - Physical Review Materials

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn₂P₂S₆ and Sn₂P₂Se₆ using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55 eV, respectively, and favorable band structuresmore »« less
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https://doi.org/10.1103/PhysRevMaterials.1.075402

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Title: Optical and electronic properties of doped $p$ -type CuI: Explanation of transparent conductivity from first principles

Transparent flexible thermoelectric material based on non-toxic earth-abundant p-type copper iodide thin film
journal, July 2017

La-doped BaSnO ₃ —Degenerate perovskite transparent conducting oxide: Evidence from synchrotron x-ray spectroscopy
journal, July 2013

Generalized Gradient Approximation Made Simple
journal, October 1996

Engineering Valence Band Dispersion for High Mobility p-Type Semiconductors
journal, October 2016

The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting
journal, September 2017

Electrical and Optical Properties of Sb-Doped BaSnO ₃
journal, September 2013

Present status of transparent conducting oxide thin-film development for Indium-Tin-Oxide (ITO) substitutes
journal, July 2008

Electronic Properties, Screening, and Efficient Carrier Transport in ${NaSbS}_{2}$
journal, February 2017

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journal, November 2004

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journal, April 1972

Electronic structure of Ba(Sn,Sb) $O_{3}$ : Absence of superconductivity
journal, November 1991

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Temperature dependence of the fast, near-band-edge scintillation from CuI, HgI2, PbI2, ZnO:Ga and CdS:In
journal, June 2002

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journal, October 2000

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journal, July 2012

Transparent conductive CuI thin films prepared by pulsed laser deposition
journal, August 2010

Ferroelectricity in Sn2P2S6
journal, August 1974

Theory of band warping and its effects on thermoelectronic transport properties
journal, April 2014

Far Infrared Study of the Copper Halides at Low Temperatures
journal, January 1966

Infrared absorption and visible transparency in heavily doped p -type BaSnO ₃
journal, January 2017

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Linear optical properties of solids within the full-potential linearized augmented planewave method
journal, July 2006

The exciton spectrum of zinc oxide
journal, August 1960

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journal, August 1998

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journal, January 2014

Native p -type transparent conductive CuI via intrinsic defects
journal, September 2011

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journal, October 1997

Record Mobility in Transparent p-Type Tin Monoxide Films and Devices by Phase Engineering
journal, May 2013

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties
journal, February 2017

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journal, January 2017

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journal, January 1957

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journal, April 1983

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journal, August 2000

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journal, November 1983

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journal, December 2001

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journal, November 2016

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journal, December 2015

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journal, April 2012

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journal, February 2016

High mobility transparent thin-film transistors with amorphous zinc tin oxide channel layer
journal, January 2005

First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors
journal, October 2016

Fundamentals of zinc oxide as a semiconductor
journal, October 2009

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

Transparent p -CuI/ n -ZnO heterojunction diodes
journal, March 2013

Enhanced Born charge and proximity to ferroelectricity in thallium halides
journal, April 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

The high-temperature structural behaviour of copper(I) iodide
journal, July 1995

Band Structure and Optical Properties of Tetrahedrally Coordinated Cu- and Ag-Halides
journal, May 1977

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Transparent and conductive oxide films with the perovskite structure: La- and Sb-doped BaSnO3
journal, May 2007

Tuning optical properties of transparent conducting barium stannate by dimensional reduction
journal, January 2015

Transparent p-type SnOx thin film transistors produced by reactive rf magnetron sputtering followed by low temperature annealing
journal, August 2010

Electrical Properties of $N$ -Type Germanium
journal, February 1954

Elastic Properties of ZnS Structure Semiconductors
journal, May 1970

Thermally stable pn-junctions based on a single transparent perovskite semiconductor BaSnO3
journal, May 2016

Elastic and piezoelectric constants of the cuprous halides
journal, November 1972

Cuprous iodide - a p-type transparent semiconductor: history and novel applications (Phys. Status Solidi A 9∕2013)
journal, September 2013

Growth Strategy and Physical Properties of the High Mobility P-Type CuI Crystal
journal, May 2010

Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI ₃
journal, January 2016

Electronic structure of copper halides CuI and CuCl: A comparative X-Ray photoelectron and absorption spectroscopy study
journal, June 2013

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

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journal, August 2015

Ground State Structural Anomalies in Cuprous Halides: CuCl
journal, March 1996

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journal, August 2000

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

Design of ternary alkaline-earth metal Sn( ii ) oxides with potential good p-type conductivity
journal, January 2016

Raman scattering from CuBr and CuI
journal, August 1973

Semiconductors: Data Handbook
book, January 2004

High performance top-emitting organic light-emitting diodes with copper iodide-doped hole injection layer
journal, October 2008

Electronic fitness function for screening semiconductors as thermoelectric materials
journal, November 2017

Semiconductors: Data Handbook
journal, August 2004

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

Theory of Band Warping and its Effects on Thermoelectronic Transport Properties
text, January 2014

High-Mobility Bismuth-based Transparent P-Type Oxide from High-throughput Material Screening
text, January 2014

Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity
text, January 2016

Double perovskites as p-type conducting transparent semiconductors: a high-throughput search
journal, January 2019

Temperature dependence of the dielectric function of thin film CuI in the spectral range (0.6–8.3) eV
journal, October 2018