Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping

Smart, Tyler J.; Cardiel, Allison C.; Wu, Feng; Choi, Kyoung-Shin; Ping, Yuan

doi:10.1038/s41524-018-0118-3

Title: Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping

Abstract

Abstract The formation of a “spin polaron” stems from strong spin-charge-lattice interactions in magnetic oxides, which leads to a localization of carriers accompanied by local magnetic polarization and lattice distortion. For example, cupric oxide (CuO), which is a promising photocathode material and shares important similarities with high T _c superconductors, conducts holes through spin polaron hopping with flipped spins at Cu atoms where a spin polaron has formed. The formation of these spin polarons results in an activated hopping conduction process where the carriers must not only overcome strong electron−phonon coupling but also strong magnetic coupling. Collectively, these effects cause low carrier conduction in CuO and hinder its applications. To overcome this fundamental limitation, we demonstrate from first-principles calculations how doping can improve hopping conduction through simultaneous improvement of hole concentration and hopping mobility in magnetic oxides such as CuO. Specifically, using Li doping as an example, we show that Li has a low ionization energy that improves hole concentration, and lowers the hopping barrier through both the electron−phonon and magnetic couplings' reduction that improves hopping mobility. Finally, this improved conduction predicted by theory is validated through the synthesis of Li-doped CuO electrodes which show enhanced photocurrent compared to pristinemore »« less

Authors:: Smart, Tyler J.; Cardiel, Allison C.; Wu, Feng; Choi, Kyoung-Shin; Ping, Yuan

Publication Date:: Mon Nov 19 00:00:00 EST 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1619622

Resource Type:: Published Article

Journal Name:: npj Computational Materials

Additional Journal Information:: Journal Name: npj Computational Materials Journal Volume: 4 Journal Issue: 1; Journal ID: ISSN 2057-3960

Publisher:: Nature Publishing Group

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Smart, Tyler J., Cardiel, Allison C., Wu, Feng, Choi, Kyoung-Shin, and Ping, Yuan. Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping.  United Kingdom: N. p., 2018. 
Web.  doi:10.1038/s41524-018-0118-3.

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                    Smart, Tyler J., Cardiel, Allison C., Wu, Feng, Choi, Kyoung-Shin, & Ping, Yuan. Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping.  United Kingdom.  https://doi.org/10.1038/s41524-018-0118-3

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                    Smart, Tyler J., Cardiel, Allison C., Wu, Feng, Choi, Kyoung-Shin, and Ping, Yuan. Mon .  
"Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping".  United Kingdom.  https://doi.org/10.1038/s41524-018-0118-3.

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@article{osti_1619622,

  title        = {Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping},

  author       = {Smart, Tyler J. and Cardiel, Allison C. and Wu, Feng and Choi, Kyoung-Shin and Ping, Yuan},

  abstractNote = {Abstract The formation of a “spin polaron” stems from strong spin-charge-lattice interactions in magnetic oxides, which leads to a localization of carriers accompanied by local magnetic polarization and lattice distortion. For example, cupric oxide (CuO), which is a promising photocathode material and shares important similarities with high T c superconductors, conducts holes through spin polaron hopping with flipped spins at Cu atoms where a spin polaron has formed. The formation of these spin polarons results in an activated hopping conduction process where the carriers must not only overcome strong electron−phonon coupling but also strong magnetic coupling. Collectively, these effects cause low carrier conduction in CuO and hinder its applications. To overcome this fundamental limitation, we demonstrate from first-principles calculations how doping can improve hopping conduction through simultaneous improvement of hole concentration and hopping mobility in magnetic oxides such as CuO. Specifically, using Li doping as an example, we show that Li has a low ionization energy that improves hole concentration, and lowers the hopping barrier through both the electron−phonon and magnetic couplings' reduction that improves hopping mobility. Finally, this improved conduction predicted by theory is validated through the synthesis of Li-doped CuO electrodes which show enhanced photocurrent compared to pristine CuO electrodes. We conclude that doping with nonmagnetic shallow impurities is an effective strategy to improve hopping conductivities in magnetic oxides.},

  doi          = {10.1038/s41524-018-0118-3},

  journal      = {npj Computational Materials},

  number       = 1,

  volume       = 4,

  place        = {United Kingdom},

  year         = {Mon Nov 19 00:00:00 EST 2018},

  month        = {Mon Nov 19 00:00:00 EST 2018}

}

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Works referenced in this record:

Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes
journal, January 2016

Rettie, Alexander J. E.; Chemelewski, William D.; Emin, David
The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
DOI: 10.1021/acs.jpclett.5b02143

Titanium doped cupric oxide for photovoltaic application
journal, September 2015

Masudy-Panah, Saeid; Radhakrishnan, K.; Tan, Hui Ru
Solar Energy Materials and Solar Cells, Vol. 140
DOI: 10.1016/j.solmat.2015.04.024

Polaron models of high-temperature superconductors
journal, May 1993

Mott, N. F.
Journal of Physics: Condensed Matter, Vol. 5, Issue 22
DOI: 10.1088/0953-8984/5/22/003

Tree branch-shaped cupric oxide for highly effective photoelectrochemical water reduction
journal, January 2015

Jang, Youn Jeong; Jang, Ji-Wook; Choi, Sun Hee
Nanoscale, Vol. 7, Issue 17
DOI: 10.1039/C5NR00208G

Fast suppression of antiferromagnetism in ${Cu}_{1 - x} {Li}_{x} O$
journal, March 2004

Zheng, X. G.; Kodama, Y.; Saito, Kazuya
Physical Review B, Vol. 69, Issue 9
DOI: 10.1103/PhysRevB.69.094510

Dopant effects on conductivity in copper oxide photoelectrochemical cells
journal, February 2016

Chiang, Chia-Ying; Shin, Yoon; Ehrman, Sheryl
Applied Energy, Vol. 164
DOI: 10.1016/j.apenergy.2015.01.116

Scalable Binder-Free Supersonic Cold Spraying of Nanotextured Cupric Oxide (CuO) Films as Efficient Photocathodes
journal, June 2016

Lee, Jong Gun; Kim, Do-Yeon; Lee, Jong-Hyuk
ACS Applied Materials & Interfaces, Vol. 8, Issue 24
DOI: 10.1021/acsami.6b03968

Spin polarons in high- $T_{c}$ copper oxides: Differences between electron- and hole-doped systems
journal, July 1990

Lu, Jian Ping; Si, Qimiao
Physical Review B, Vol. 42, Issue 1
DOI: 10.1103/PhysRevB.42.950

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
DOI: 10.1088/0953-8984/21/39/395502

Bipolarons
journal, December 1994

Alexandrov, A. S.; Mott, N. F.
Reports on Progress in Physics, Vol. 57, Issue 12
DOI: 10.1088/0034-4885/57/12/001

Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide
journal, September 2013

Rocquefelte, Xavier; Schwarz, Karlheinz; Blaha, Peter
Nature Communications, Vol. 4, Issue 1
DOI: 10.1038/ncomms3511

Nanocrystal Engineering of Sputter-Grown CuO Photocathode for Visible-Light-Driven Electrochemical Water Splitting
journal, January 2016

Masudy-Panah, Saeid; Siavash Moakhar, Roozbeh; Chua, Chin Sheng
ACS Applied Materials & Interfaces, Vol. 8, Issue 2
DOI: 10.1021/acsami.5b09613

Conduction in glasses containing transition metal ions
journal, December 1968

Mott, N. F.
Journal of Non-Crystalline Solids, Vol. 1, Issue 1
DOI: 10.1016/0022-3093(68)90002-1

Photoelectrochemistry: Applications to Solar Energy Conversion
journal, October 1978

Nozik, A. J.
Annual Review of Physical Chemistry, Vol. 29, Issue 1
DOI: 10.1146/annurev.pc.29.100178.001201

Electrodeposition of 1.4-eV-Bandgap p-Copper (II) Oxide Film With Excellent Photoactivity
journal, January 2011

Izaki, Masanobu; Nagai, Miho; Maeda, Keita
Journal of The Electrochemical Society, Vol. 158, Issue 9
DOI: 10.1149/1.3614408

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
Physical Review B, Vol. 57, Issue 3, p. 1505-1509
DOI: 10.1103/PhysRevB.57.1505

Stabilized Solar Hydrogen Production with CuO/CdS Heterojunction Thin Film Photocathodes
journal, February 2017

Septina, Wilman; Prabhakar, Rajiv Ramanujam; Wick, René
Chemistry of Materials, Vol. 29, Issue 4
DOI: 10.1021/acs.chemmater.6b05248

Electrochemical Synthesis of p-Type CuFeO ₂ Electrodes for Use in a Photoelectrochemical Cell
journal, July 2012

Read, Carrie G.; Park, Yiseul; Choi, Kyoung-Shin
The Journal of Physical Chemistry Letters, Vol. 3, Issue 14
DOI: 10.1021/jz300709t

Magnetism in cupric oxide
journal, May 1988

Forsyth, J. B.; Brown, P. J.; Wanklyn, B. M.
Journal of Physics C: Solid State Physics, Vol. 21, Issue 15
DOI: 10.1088/0022-3719/21/15/023

Band structure and phase stability of the copper oxides Cu $_{2}$ O, CuO, and Cu $_{4}$ O $_{3}$
journal, March 2013

Heinemann, Markus; Eifert, Bianca; Heiliger, Christian
Physical Review B, Vol. 87, Issue 11
DOI: 10.1103/PhysRevB.87.115111

XSEDE: Accelerating Scientific Discovery
journal, September 2014

Towns, John; Cockerill, Timothy; Dahan, Maytal
Computing in Science & Engineering, Vol. 16, Issue 5
DOI: 10.1109/MCSE.2014.80

Vibrational Properties of CuO and Cu ₄ O ₃ from First-Principles Calculations, and Raman and Infrared Spectroscopy
journal, May 2012

Debbichi, L.; Marco de Lucas, M. C.; Pierson, J. F.
The Journal of Physical Chemistry C, Vol. 116, Issue 18
DOI: 10.1021/jp303096m

$LSDA + U$ study of cupric oxide: Electronic structure and native point defects
journal, June 2006

Wu, Dangxin; Zhang, Qiming; Tao, Meng
Physical Review B, Vol. 73, Issue 23
DOI: 10.1103/PhysRevB.73.235206

Excitation-wavelength-dependent small polaron trapping of photoexcited carriers in α-Fe2O3
journal, July 2017

Carneiro, Lucas M.; Cushing, Scott K.; Liu, Chong
Nature Materials, Vol. 16, Issue 8
DOI: 10.1038/nmat4936

Ferromagnetic properties of bulk ${Cu}_{1 - x} {Mn}_{x} O$ magnetic semiconductors
journal, May 2007

Gao, Kuang Hong; Li, Zhi Qing; Du, Tao
Physical Review B, Vol. 75, Issue 17
DOI: 10.1103/PhysRevB.75.174444

Photoelectrochemical Properties and Stability of Nanoporous p-Type LaFeO ₃ Photoelectrodes Prepared by Electrodeposition
journal, September 2017

Wheeler, Garrett P.; Choi, Kyoung-Shin
ACS Energy Letters, Vol. 2, Issue 10
DOI: 10.1021/acsenergylett.7b00642

Structural and optical study of Li doped CuO thin films on Si (100) substrate deposited by pulsed laser deposition
journal, July 2014

Chand, Prakash; Gaur, Anurag; Kumar, Ashavani
Applied Surface Science, Vol. 307
DOI: 10.1016/j.apsusc.2014.04.027

Density functional theory analysis of dopants in cupric oxide
journal, May 2012

Peng, Yuan; Zhang, Zhen; Viet Pham, Thien
Journal of Applied Physics, Vol. 111, Issue 10
DOI: 10.1063/1.4719059

Photoelectrochemical Properties and Photostabilities of High Surface Area CuBi ₂ O ₄ and Ag-Doped CuBi ₂ O ₄ Photocathodes
journal, June 2016

Kang, Donghyeon; Hill, James C.; Park, Yiseul
Chemistry of Materials, Vol. 28, Issue 12
DOI: 10.1021/acs.chemmater.6b01294

Optical bandgap widening and phase transformation of nitrogen doped cupric oxide
journal, December 2015

Masudy-Panah, Saeid; Radhakrishnan, K.; Kumar, Avishek
Journal of Applied Physics, Vol. 118, Issue 22
DOI: 10.1063/1.4936318

Combined Charge Carrier Transport and Photoelectrochemical Characterization of BiVO ₄ Single Crystals: Intrinsic Behavior of a Complex Metal Oxide
journal, July 2013

Rettie, Alexander J. E.; Lee, Heung Chan; Marshall, Luke G.
Journal of the American Chemical Society, Vol. 135, Issue 30
DOI: 10.1021/ja405550k

Constrained Density Functional Theory
journal, November 2011

Kaduk, Benjamin; Kowalczyk, Tim; Van Voorhis, Troy
Chemical Reviews, Vol. 112, Issue 1
DOI: 10.1021/cr200148b

$d^{9}$ spin-polaron theory of high- $T_{c}$ superconductivity
journal, March 1992

Wood, R. F.; Cooke, J. F.
Physical Review B, Vol. 45, Issue 10
DOI: 10.1103/PhysRevB.45.5585

Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
journal, April 2017

Goldey, Matthew B.; Brawand, Nicholas P.; Vörös, Márton
Journal of Chemical Theory and Computation, Vol. 13, Issue 6
DOI: 10.1021/acs.jctc.7b00088

Pseudopotentials for high-throughput DFT calculations
journal, January 2014

Garrity, Kevin F.; Bennett, Joseph W.; Rabe, Karin M.
Computational Materials Science, Vol. 81
DOI: 10.1016/j.commatsci.2013.08.053

A novel approach for the preparation of textured CuO thin films from electrodeposited CuCl and CuBr
journal, March 2014

Emin, S.; Abdi, F. F.; Fanetti, M.
Journal of Electroanalytical Chemistry, Vol. 717-718
DOI: 10.1016/j.jelechem.2014.01.038

Effect of hole doping in ${Li}_{x} {Cu}_{1 - x} O$
journal, June 2003

Zheng, X. G.; Yamada, H.; Scanderbeg, Daniel J.
Physical Review B, Vol. 67, Issue 21
DOI: 10.1103/PhysRevB.67.214516

p-Type aliovalent Li(I) or Fe(III)-doped CuO hollow spheres self-organized by cationic complex ink printing: Structural and gas sensing characteristics
journal, May 2017

Choi, Yun-Hyuk; Kim, Dai-Hong; Hong, Seong-Hyeon
Sensors and Actuators B: Chemical, Vol. 243
DOI: 10.1016/j.snb.2016.11.151

Rapid and simple potentiostatic deposition of copper (II) oxide thin films
journal, May 2014

Sagu, Jagdeep S.; Peiris, T. A. Nirmal; Wijayantha, K. G. Upul
Electrochemistry Communications, Vol. 42
DOI: 10.1016/j.elecom.2014.02.014

Improved gas sensing performance of Al doped ZnO/CuO nanocomposite based ammonia gas sensor
journal, January 2018

Poloju, Madhukar; Jayababu, Nagabandi; Ramana Reddy, M. V.
Materials Science and Engineering: B, Vol. 227
DOI: 10.1016/j.mseb.2017.10.012

Evidence of Charge Stripes, Charge-Spin-Orbital Coupling and Phase Transition in a Simple Copper Oxide CuO
journal, April 2001

Zheng, Xu-Guang; Xu, Chao-Nan; Tanaka, Eiji
Journal of the Physical Society of Japan, Vol. 70, Issue 4
DOI: 10.1143/JPSJ.70.1054

Electrochemical Growth of Copper Hydroxy Double Salt Films and Their Conversion to Nanostructured p-Type CuO Photocathodes
journal, June 2017

Cardiel, Allison C.; McDonald, Kenneth J.; Choi, Kyoung-Shin
Langmuir, Vol. 33, Issue 37
DOI: 10.1021/acs.langmuir.7b00588

Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures
journal, October 2012

Rocquefelte, Xavier; Schwarz, Karlheinz; Blaha, Peter
Scientific Reports, Vol. 2, Issue 1
DOI: 10.1038/srep00759

Nano-thin CuO films doped with Au and Pd for gas sensors applications
conference, May 2013

Rydosz, Artur; Maziarz, Wojciech; Pisarkiewicz, Tadeusz
2013 2nd International Conference on Informatics, Electronics and Vision (ICIEV), 2013 International Conference on Informatics, Electronics and Vision (ICIEV)
DOI: 10.1109/ICIEV.2013.6572588

Short-range magnetic order and temperature-dependent properties of cupric oxide
journal, January 2010

Rocquefelte, X.; Whangbo, M-H; Villesuzanne, A.
Journal of Physics: Condensed Matter, Vol. 22, Issue 4
DOI: 10.1088/0953-8984/22/4/045502

Li Doped CuO Film Electrodes for Photoelectrochemical Cells
journal, January 2011

Chiang, Chia-Ying; Shin, Yoon; Ehrman, Sheryl
Journal of The Electrochemical Society, Vol. 159, Issue 2
DOI: 10.1149/2.081202jes

Current Status and Future Prospects of Copper Oxide Heterojunction Solar Cells
journal, April 2016

Wong, Terence; Zhuk, Siarhei; Masudy-Panah, Saeid
Materials, Vol. 9, Issue 4
DOI: 10.3390/ma9040271

Polarons in crystalline and non-crystalline materials
journal, January 1969

Austin, I. G.; Mott, N. F.
Advances in Physics, Vol. 18, Issue 71, p. 41-102
DOI: 10.1080/00018736900101267

A photoelectrochemical determination of the position of the conduction and valence band edges of p ‐type CuO
journal, February 1982

Koffyberg, F. P.; Benko, F. A.
Journal of Applied Physics, Vol. 53, Issue 2
DOI: 10.1063/1.330567

Charge transport in single CuO nanowires
journal, November 2014

Wu, Junnan; Yin, Bo; Wu, Fei
Applied Physics Letters, Vol. 105, Issue 18
DOI: 10.1063/1.4900966

Magnetic neutron scattering study of single-crystal cupric oxide
journal, March 1989

Yang, B. X.; Thurston, T. R.; Tranquada, J. M.
Physical Review B, Vol. 39, Issue 7
DOI: 10.1103/PhysRevB.39.4343

Mobility of the self-trapped paramagnetic spin polaron
journal, March 1973

Vigren, D. T.
Journal of Physics C: Solid State Physics, Vol. 6, Issue 6
DOI: 10.1088/0022-3719/6/6/012

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

Gonze, Xavier; Lee, Changyol
Physical Review B, Vol. 55, Issue 16
DOI: 10.1103/PhysRevB.55.10355

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations
journal, August 2017

Smart, Tyler J.; Ping, Yuan
Journal of Physics: Condensed Matter, Vol. 29, Issue 39
DOI: 10.1088/1361-648X/aa7e3d

Copper oxide photocathodes prepared by a solution based process
journal, May 2012

Chiang, Chia-Ying; Shin, Yoon; Aroh, Kosi
International Journal of Hydrogen Energy, Vol. 37, Issue 10
DOI: 10.1016/j.ijhydene.2012.02.049

Sensitivity of doping states in the copper oxides to electron-lattice coupling
journal, August 1992

Yonemitsu, K.; Bishop, A. R.; Lorenzana, J.
Physical Review Letters, Vol. 69, Issue 6
DOI: 10.1103/PhysRevLett.69.965

CuO/Pd composite photocathodes for photoelectrochemical hydrogen evolution reaction
journal, May 2014

Guo, Xin; Diao, Peng; Xu, Di
International Journal of Hydrogen Energy, Vol. 39, Issue 15
DOI: 10.1016/j.ijhydene.2014.03.084

Electronic structure of ${Cu}_{2}$ O and CuO
journal, December 1988

Ghijsen, J.; Tjeng, L. H.; van Elp, J.
Physical Review B, Vol. 38, Issue 16
DOI: 10.1103/PhysRevB.38.11322

Recent developments in complex metal oxide photoelectrodes
journal, April 2017

Abdi, Fatwa F.; Berglund, Sean P.
Journal of Physics D: Applied Physics, Vol. 50, Issue 19
DOI: 10.1088/1361-6463/aa6738

Ab-initio study of donor-acceptor codoping for n-type CuO
journal, October 2014

Peng, Yuan; Zheng, Jianwei; Wu, Ping
Journal of Applied Physics, Vol. 116, Issue 16
DOI: 10.1063/1.4900495

Nonstoichiometry and electrical conduction of CuO
journal, January 1996

Jeong, Yong Kwon; Choi, Gyeong Man
Journal of Physics and Chemistry of Solids, Vol. 57, Issue 1
DOI: 10.1016/0022-3697(95)00130-1

First-principles study of electronic and structural properties of CuO
journal, September 2011

Himmetoglu, Burak; Wentzcovitch, Renata M.; Cococcioni, Matteo
Physical Review B, Vol. 84, Issue 11
DOI: 10.1103/PhysRevB.84.115108

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Title: Mechanistic insights of enhanced spin polaron conduction in CuO through atomic doping

Abstract

Citation Formats

Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes journal, January 2016

Titanium doped cupric oxide for photovoltaic application journal, September 2015

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Fast suppression of antiferromagnetism in Cu 1 − x Li x O journal, March 2004

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Combined Charge Carrier Transport and Photoelectrochemical Characterization of BiVO 4 Single Crystals: Intrinsic Behavior of a Complex Metal Oxide journal, July 2013

Constrained Density Functional Theory journal, November 2011

d 9 spin-polaron theory of high- T c superconductivity journal, March 1992

Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory journal, April 2017

Pseudopotentials for high-throughput DFT calculations journal, January 2014

A novel approach for the preparation of textured CuO thin films from electrodeposited CuCl and CuBr journal, March 2014

Effect of hole doping in Li x Cu 1 − x O journal, June 2003

p-Type aliovalent Li(I) or Fe(III)-doped CuO hollow spheres self-organized by cationic complex ink printing: Structural and gas sensing characteristics journal, May 2017

Rapid and simple potentiostatic deposition of copper (II) oxide thin films journal, May 2014

Improved gas sensing performance of Al doped ZnO/CuO nanocomposite based ammonia gas sensor journal, January 2018

Evidence of Charge Stripes, Charge-Spin-Orbital Coupling and Phase Transition in a Simple Copper Oxide CuO journal, April 2001

Electrochemical Growth of Copper Hydroxy Double Salt Films and Their Conversion to Nanostructured p-Type CuO Photocathodes journal, June 2017

Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures journal, October 2012

Nano-thin CuO films doped with Au and Pd for gas sensors applications conference, May 2013

Short-range magnetic order and temperature-dependent properties of cupric oxide journal, January 2010

Li Doped CuO Film Electrodes for Photoelectrochemical Cells journal, January 2011

Current Status and Future Prospects of Copper Oxide Heterojunction Solar Cells journal, April 2016

Polarons in crystalline and non-crystalline materials journal, January 1969

A photoelectrochemical determination of the position of the conduction and valence band edges of p ‐type CuO journal, February 1982

Charge transport in single CuO nanowires journal, November 2014

Magnetic neutron scattering study of single-crystal cupric oxide journal, March 1989

Mobility of the self-trapped paramagnetic spin polaron journal, March 1973

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory journal, April 1997

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations journal, August 2017

Copper oxide photocathodes prepared by a solution based process journal, May 2012

Sensitivity of doping states in the copper oxides to electron-lattice coupling journal, August 1992

CuO/Pd composite photocathodes for photoelectrochemical hydrogen evolution reaction journal, May 2014

Electronic structure of Cu 2 O and CuO journal, December 1988

Recent developments in complex metal oxide photoelectrodes journal, April 2017

Ab-initio study of donor-acceptor codoping for n-type CuO journal, October 2014

Nonstoichiometry and electrical conduction of CuO journal, January 1996

First-principles study of electronic and structural properties of CuO journal, September 2011

Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes
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Polaron models of high-temperature superconductors
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Tree branch-shaped cupric oxide for highly effective photoelectrochemical water reduction
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Fast suppression of antiferromagnetism in ${Cu}_{1 - x} {Li}_{x} O$
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Dopant effects on conductivity in copper oxide photoelectrochemical cells
journal, February 2016

Scalable Binder-Free Supersonic Cold Spraying of Nanotextured Cupric Oxide (CuO) Films as Efficient Photocathodes
journal, June 2016

Spin polarons in high- $T_{c}$ copper oxides: Differences between electron- and hole-doped systems
journal, July 1990

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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Bipolarons
journal, December 1994

Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide
journal, September 2013

Nanocrystal Engineering of Sputter-Grown CuO Photocathode for Visible-Light-Driven Electrochemical Water Splitting
journal, January 2016

Conduction in glasses containing transition metal ions
journal, December 1968

Photoelectrochemistry: Applications to Solar Energy Conversion
journal, October 1978

Electrodeposition of 1.4-eV-Bandgap p-Copper (II) Oxide Film With Excellent Photoactivity
journal, January 2011

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

Stabilized Solar Hydrogen Production with CuO/CdS Heterojunction Thin Film Photocathodes
journal, February 2017

Electrochemical Synthesis of p-Type CuFeO ₂ Electrodes for Use in a Photoelectrochemical Cell
journal, July 2012

Magnetism in cupric oxide
journal, May 1988

Band structure and phase stability of the copper oxides Cu $_{2}$ O, CuO, and Cu $_{4}$ O $_{3}$
journal, March 2013

XSEDE: Accelerating Scientific Discovery
journal, September 2014

Vibrational Properties of CuO and Cu ₄ O ₃ from First-Principles Calculations, and Raman and Infrared Spectroscopy
journal, May 2012

$LSDA + U$ study of cupric oxide: Electronic structure and native point defects
journal, June 2006

Excitation-wavelength-dependent small polaron trapping of photoexcited carriers in α-Fe2O3
journal, July 2017

Ferromagnetic properties of bulk ${Cu}_{1 - x} {Mn}_{x} O$ magnetic semiconductors
journal, May 2007

Photoelectrochemical Properties and Stability of Nanoporous p-Type LaFeO ₃ Photoelectrodes Prepared by Electrodeposition
journal, September 2017

Structural and optical study of Li doped CuO thin films on Si (100) substrate deposited by pulsed laser deposition
journal, July 2014

Density functional theory analysis of dopants in cupric oxide
journal, May 2012

Photoelectrochemical Properties and Photostabilities of High Surface Area CuBi ₂ O ₄ and Ag-Doped CuBi ₂ O ₄ Photocathodes
journal, June 2016

Optical bandgap widening and phase transformation of nitrogen doped cupric oxide
journal, December 2015

Combined Charge Carrier Transport and Photoelectrochemical Characterization of BiVO ₄ Single Crystals: Intrinsic Behavior of a Complex Metal Oxide
journal, July 2013

Constrained Density Functional Theory
journal, November 2011

$d^{9}$ spin-polaron theory of high- $T_{c}$ superconductivity
journal, March 1992

Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory
journal, April 2017

Pseudopotentials for high-throughput DFT calculations
journal, January 2014

A novel approach for the preparation of textured CuO thin films from electrodeposited CuCl and CuBr
journal, March 2014

Effect of hole doping in ${Li}_{x} {Cu}_{1 - x} O$
journal, June 2003

p-Type aliovalent Li(I) or Fe(III)-doped CuO hollow spheres self-organized by cationic complex ink printing: Structural and gas sensing characteristics
journal, May 2017

Rapid and simple potentiostatic deposition of copper (II) oxide thin films
journal, May 2014

Improved gas sensing performance of Al doped ZnO/CuO nanocomposite based ammonia gas sensor
journal, January 2018

Evidence of Charge Stripes, Charge-Spin-Orbital Coupling and Phase Transition in a Simple Copper Oxide CuO
journal, April 2001

Electrochemical Growth of Copper Hydroxy Double Salt Films and Their Conversion to Nanostructured p-Type CuO Photocathodes
journal, June 2017

Theoretical Investigation of the Magnetic Exchange Interactions in Copper(II) Oxides under Chemical and Physical Pressures
journal, October 2012

Nano-thin CuO films doped with Au and Pd for gas sensors applications
conference, May 2013

Short-range magnetic order and temperature-dependent properties of cupric oxide
journal, January 2010

Li Doped CuO Film Electrodes for Photoelectrochemical Cells
journal, January 2011

Current Status and Future Prospects of Copper Oxide Heterojunction Solar Cells
journal, April 2016

Polarons in crystalline and non-crystalline materials
journal, January 1969

A photoelectrochemical determination of the position of the conduction and valence band edges of p ‐type CuO
journal, February 1982

Charge transport in single CuO nanowires
journal, November 2014

Magnetic neutron scattering study of single-crystal cupric oxide
journal, March 1989

Mobility of the self-trapped paramagnetic spin polaron
journal, March 1973

Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
journal, April 1997

Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations
journal, August 2017

Copper oxide photocathodes prepared by a solution based process
journal, May 2012

Sensitivity of doping states in the copper oxides to electron-lattice coupling
journal, August 1992

CuO/Pd composite photocathodes for photoelectrochemical hydrogen evolution reaction
journal, May 2014

Electronic structure of ${Cu}_{2}$ O and CuO
journal, December 1988

Recent developments in complex metal oxide photoelectrodes
journal, April 2017

Ab-initio study of donor-acceptor codoping for n-type CuO
journal, October 2014

Nonstoichiometry and electrical conduction of CuO
journal, January 1996

First-principles study of electronic and structural properties of CuO
journal, September 2011