skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
 [1];  [1];  [1]
  1. Univ. of Missouri, Columbia, MO (United States). Department of Physics and Astronomy
Publication Date:
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) (SC-22)
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.
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. doi:10.1103/PhysRevMaterials.2.035003.
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. doi:10.1103/PhysRevMaterials.2.035003. https://www.osti.gov/servlets/purl/1430646.
@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 = {2018},
month = {3}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1. 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.

Save / Share:

Works referenced in this record:

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

  • Yang, C.; Souchay, D.; Kneiß, M.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms16076

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

  • Sallis, S.; Scanlon, D. O.; Chae, S. C.
  • Applied Physics Letters, Vol. 103, Issue 4
  • DOI: 10.1063/1.4816511

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

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

  • Mizoguchi, Hiroshi; Chen, Ping; Boolchand, Punit
  • Chemistry of Materials, Vol. 25, Issue 19
  • DOI: 10.1021/cm4019309

Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS 2
journal, February 2017


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

  • Nomura, Kenji; Ohta, Hiromichi; Takagi, Akihiro
  • Nature, Vol. 432, Issue 7016, p. 488-492
  • DOI: 10.1038/nature03090

Normal Modes of Vibrations in CuI
journal, April 1972


Electronic structure of Ba(Sn,Sb) O 3 : Absence of superconductivity
journal, November 1991

  • Singh, D. J.; Papaconstantopoulos, D. A.; Julien, J. P.
  • Physical Review B, Vol. 44, Issue 17
  • DOI: 10.1103/PhysRevB.44.9519

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

  • Derenzo, Stephen E.; Weber, Marvin J.; Klintenberg, Mattias K.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 486, Issue 1-2
  • DOI: 10.1016/S0168-9002(02)00705-2

Transparent p -type semiconductor: LaCuOS layered oxysulfide
journal, October 2000

  • Ueda, K.; Inoue, S.; Hirose, S.
  • Applied Physics Letters, Vol. 77, Issue 17
  • DOI: 10.1063/1.1319507

Glancing Angle Deposition of Copper Iodide Nanocrystals for Efficient Organic Photovoltaics
journal, July 2012

  • Zhou, Ying; Taima, Tetsuya; Miyadera, Tetsuhiko
  • Nano Letters, Vol. 12, Issue 8
  • DOI: 10.1021/nl301709x

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

  • Plendl, J. N.; Hadni, A.; Claudel, J.
  • Applied Optics, Vol. 5, Issue 3
  • DOI: 10.1364/AO.5.000397

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

  • Li, Yuwei; Sun, Jifeng; Singh, David J.
  • Applied Physics Letters, Vol. 110, Issue 5
  • DOI: 10.1063/1.4975686

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


Deposition of thin conducting films of CuI on glass
journal, August 1998

  • Tennakone, K.; Kumara, G. R. R. A.; Kottegoda, I. R. M.
  • Solar Energy Materials and Solar Cells, Vol. 55, Issue 3
  • DOI: 10.1016/S0927-0248(98)00117-2

Strain effects on the band gap and optical properties of perovskite SrSnO 3 and BaSnO 3
journal, January 2014

  • Singh, David J.; Xu, Qiang; Ong, Khuong P.
  • Applied Physics Letters, Vol. 104, Issue 1
  • DOI: 10.1063/1.4861838

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

  • Wang, Jing; Li, Jingbo; Li, Shu-Shen
  • Journal of Applied Physics, Vol. 110, Issue 5
  • DOI: 10.1063/1.3633220

P-type electrical conduction in transparent thin films of CuAlO2
journal, October 1997

  • Kawazoe, Hiroshi; Yasukawa, Masahiro; Hyodo, Hiroyuki
  • Nature, Vol. 389, Issue 6654
  • DOI: 10.1038/40087

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

  • Caraveo-Frescas, Jesus A.; Nayak, Pradipta K.; Al-Jawhari, Hala A.
  • ACS Nano, Vol. 7, Issue 6
  • DOI: 10.1021/nn400852r

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

  • Pishtshev, A.; Karazhanov, S. Zh.
  • The Journal of Chemical Physics, Vol. 146, Issue 6
  • DOI: 10.1063/1.4975176

Tuning the carrier scattering mechanism to effectively improve the thermoelectric properties
journal, January 2017

  • Shuai, Jing; Mao, Jun; Song, Shaowei
  • Energy & Environmental Science, Vol. 10, Issue 3
  • DOI: 10.1039/C7EE00098G

Band structure of indium antimonide
journal, January 1957


Transparent conductors—A status review
journal, April 1983


Transparent p -type conducting CuScO2+x films
journal, August 2000

  • Duan, N.; Sleight, A. W.; Jayaraj, M. K.
  • Applied Physics Letters, Vol. 77, Issue 9
  • DOI: 10.1063/1.1289906

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
journal, November 1983


Electronic band structure of indium tin oxide and criteria for transparent conducting behavior
journal, December 2001


Room-temperature synthesized copper iodide thin film as degenerate p-type transparent conductor with a boosted figure of merit
journal, November 2016

  • Yang, Chang; Kneiβ, Max; Lorenz, Michael
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 46
  • DOI: 10.1073/pnas.1613643113

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


Room-temperature Domain-epitaxy of Copper Iodide Thin Films for Transparent CuI/ZnO Heterojunctions with High Rectification Ratios Larger than 109
journal, February 2016

  • Yang, Chang; Kneiß, Max; Schein, Friedrich-Leonhard
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep21937

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

  • Chiang, H. Q.; Wager, J. F.; Hoffman, R. L.
  • Applied Physics Letters, Vol. 86, Issue 1
  • DOI: 10.1063/1.1843286

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

  • Kawazoe, Hiroshi; Yanagi, Hiroshi; Ueda, Kazushige
  • MRS Bulletin, Vol. 25, Issue 8
  • DOI: 10.1557/mrs2000.148

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

  • Schein, Friedrich-Leonhard; von Wenckstern, Holger; Grundmann, Marius
  • Applied Physics Letters, Vol. 102, Issue 9
  • DOI: 10.1063/1.4794532

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

  • Adamo, Carlo; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 110, Issue 13
  • DOI: 10.1063/1.478522

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

  • Wang, H. F.; Liu, Q. Z.; Chen, F.
  • Journal of Applied Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.2736629

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

  • Li, Yuwei; Zhang, Lijun; Ma, Yanming
  • APL Materials, Vol. 3, Issue 1
  • DOI: 10.1063/1.4906785

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

  • Fortunato, Elvira; Barros, Raquel; Barquinha, Pedro
  • Applied Physics Letters, Vol. 97, Issue 5
  • DOI: 10.1063/1.3469939

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

  • Kim, Hoon Min; Kim, Useong; Park, Chulkwon
  • APL Materials, Vol. 4, Issue 5
  • DOI: 10.1063/1.4952609

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

  • Hanson, R. C.; Hallberg, J. R.; Schwab, C.
  • Applied Physics Letters, Vol. 21, Issue 10
  • DOI: 10.1063/1.1654230

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

  • Grundmann, Marius; Schein, Friedrich-Leonhard; Lorenz, Michael
  • physica status solidi (a), Vol. 210, Issue 9
  • DOI: 10.1002/pssa.201370056

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

  • Chen, Dagui; Wang, Yongjing; Lin, Zhang
  • Crystal Growth & Design, Vol. 10, Issue 5
  • DOI: 10.1021/cg100270d

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

  • Ming, Wenmei; Shi, Hongliang; Du, Mao-Hua
  • Journal of Materials Chemistry A, Vol. 4, Issue 36
  • DOI: 10.1039/C6TA04685A

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

  • Ishikawa, Fumiaki N.; Chang, Hsiao-kang; Ryu, Koungmin
  • ACS Nano, Vol. 3, Issue 1
  • DOI: 10.1021/nn800434d

Highly Robust Transparent and Conductive Gas Diffusion Barriers Based on Tin Oxide
journal, August 2015

  • Behrendt, Andreas; Friedenberger, Christian; Gahlmann, Tobias
  • Advanced Materials, Vol. 27, Issue 39
  • DOI: 10.1002/adma.201502973

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


Transparent Conducting Oxides
journal, August 2000


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

  • Nagarajan, R.; Draeseke, A. D.; Sleight, A. W.
  • Journal of Applied Physics, Vol. 89, Issue 12
  • DOI: 10.1063/1.1372636

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

  • Li, Yuwei; Singh, David J.; Du, Mao-Hua
  • Journal of Materials Chemistry C, Vol. 4, Issue 20
  • DOI: 10.1039/C6TC00996D

Raman scattering from CuBr and CuI
journal, August 1973


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


    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.