Ternary chalcogenides Cs2Zn3Se4 and Cs2Zn3Te4 : Potential p -type transparent conducting materials

Shi, Hongliang; Saparov, Bayrammurad; Singh, David J.; Sefat, Athena S.; Du, Mao-Hua

doi:10.1103/PhysRevB.90.184104

Title: 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

Journal Article · Tue Nov 11 00:00:00 EST 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.184104· OSTI ID:1185670

Shi, Hongliang ^[1]; Saparov, Bayrammurad ^[1]; Singh, David J. ^[1]; Sefat, Athena S. ^[1]; Du, Mao-Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Here we report prediction of two new ternary chalcogenides that can potentially be used as p-type transparent conductors along with experimental synthesis and initial characterization of these previously unknown compounds, Cs₂Zn₃Ch₄ (Ch = Se, Te). In particular, the structures are predicted based on density functional calculations and confirmed by experiments. Phase diagrams, electronic structure, optical properties, and defect properties of Cs₂Zn₃Se₄ and Cs₂Zn₃Te₄ are calculated to assess the viability of these materials as p-type TCMs. Cs₂Zn₃Se₄ and Cs₂Zn₃Te₄, which are stable under ambient air, display large optical band gaps (calculated to be 3.61 and 2.83 eV, respectively) and have small hole effective masses (0.5-0.77 m_e) that compare favorably with other proposed p-type TCMs. Defect calculations show that undoped Cs2Zn3Se4 and Cs2Zn3Te4 are p-type materials. However, the free hole concentration may be limited by low-energy native donor defects, e.g., Zn interstitials. Lastly, non-equilibrium growth techniques should be useful for suppressing the formation of native donor defects, thereby increasing the hole concentration.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185670

Alternate ID(s):: OSTI ID: 1181445

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 90, Issue 18; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 10 works

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References (64)

Epitaxial growth of transparent p-type conducting CuGaO[sub 2] thin films on sapphire (001) substrates by pulsed laser deposition Ueda, K.; Hase, T.; Yanagi, H. Journal of Applied Physics, Vol. 89, Issue 3 https://doi.org/10.1063/1.1337587	journal	January 2001
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
The origin of p-type conductivity in ZnM2O4 (M = Co, Rh, Ir) spinels Amini, M. N.; Dixit, H.; Saniz, R. Physical Chemistry Chemical Physics, Vol. 16, Issue 6 https://doi.org/10.1039/c3cp53926a	journal	January 2014
Ultrahigh B doping $(<~ 10^{22} {cm}^{- 3})$ during Si(001) gas-source molecular-beam epitaxy: B incorporation, electrical activation, and hole transport Glass, G.; Kim, H.; Desjardins, P. Physical Review B, Vol. 61, Issue 11 https://doi.org/10.1103/PhysRevB.61.7628	journal	March 2000
p-type transparent conducting oxides Sheng, Su; Fang, Guojia; Li, Chun physica status solidi (a), Vol. 203, Issue 8 https://doi.org/10.1002/pssa.200521479	journal	June 2006
Understanding the p-type defect chemistry of CuCrO2 Scanlon, David O.; Watson, Graeme W. Journal of Materials Chemistry, Vol. 21, Issue 11 https://doi.org/10.1039/c0jm03852k	journal	January 2011
Heavy hole doping of epitaxial thin films of a wide gap p-type semiconductor, LaCuOSe, and analysis of the effective mass Hiramatsu, Hidenori; Ueda, Kazushige; Ohta, Hiromichi Applied Physics Letters, Vol. 91, Issue 1 https://doi.org/10.1063/1.2753546	journal	July 2007
Degenerate p-type conductivity in wide-gap LaCuOS1−xSex (x=0–1) epitaxial films Hiramatsu, Hidenori; Ueda, Kazushige; Ohta, Hiromichi Applied Physics Letters, Vol. 82, Issue 7 https://doi.org/10.1063/1.1544643	journal	February 2003
The nitrogen acceptor energy in ZnTe measured by Hall effect and optical spectroscopy Grün, M.; Haury, A.; Cibert, J. Journal of Applied Physics, Vol. 79, Issue 9 https://doi.org/10.1063/1.361425	journal	May 1996
Using design principles to systematically plan the synthesis of hole-conducting transparent oxides: Cu $_{3}$ VO $_{4}$ and Ag $_{3}$ VO $_{4}$ as a case study Trimarchi, Giancarlo; Peng, Haowei; Im, Jino Physical Review B, Vol. 84, Issue 16 https://doi.org/10.1103/PhysRevB.84.165116	journal	October 2011
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors Kim, Yoon-Suk; Marsman, Martijn; Kresse, Georg Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/PhysRevB.82.205212	journal	November 2010
Theory of $Mn$ supersaturation in $Si$ and $Ge$ Luo, Xuan; Zhang, S. B.; Wei, Su-Huai Physical Review B, Vol. 70, Issue 3 https://doi.org/10.1103/PhysRevB.70.033308	journal	July 2004
Doping of ZnTe by molecular beam epitaxy Tao, I. W.; Jurkovic, M.; Wang, W. I. Applied Physics Letters, Vol. 64, Issue 14 https://doi.org/10.1063/1.111775	journal	April 1994
Acceptor Levels in $p$ -Type ${Cu}_{2} O$ : Rationalizing Theory and Experiment Scanlon, David O.; Morgan, Benjamin J.; Watson, Graeme W. Physical Review Letters, Vol. 103, Issue 9 https://doi.org/10.1103/PhysRevLett.103.096405	journal	August 2009
Structure and optical properties of high light output halide scintillators Singh, David J. Physical Review B, Vol. 82, Issue 15 https://doi.org/10.1103/PhysRevB.82.155145	journal	October 2010
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
p -type conductivity in wide-band-gap BaCuQF (Q=S,Se) Yanagi, Hiroshi; Tate, Janet; Park, Sangmoon Applied Physics Letters, Vol. 82, Issue 17 https://doi.org/10.1063/1.1571224	journal	April 2003
Valence band structure of BaCuSF and BaCuSeF Yanagi, Hiroshi; Tate, Janet; Park, Sangmoon Journal of Applied Physics, Vol. 100, Issue 8 https://doi.org/10.1063/1.2358828	journal	October 2006
Bipolar Doping and Band-Gap Anomalies in Delafossite Transparent Conductive Oxides Nie, Xiliang; Wei, Su-Huai; Zhang, S. B. Physical Review Letters, Vol. 88, Issue 6 https://doi.org/10.1103/PhysRevLett.88.066405	journal	January 2002
Thermoelectric Properties of Hot-pressed Boron Suboxide (B₆O) Akashi, Takaya; Itoh, Tsuyoshi; Gunjishima, Itaru MATERIALS TRANSACTIONS, Vol. 43, Issue 7 https://doi.org/10.2320/matertrans.43.1719	journal	January 2002
Dimensional reduction in II-VI materials: A2Cd3Q4 (A = K, Q = S, Se, Te; A = Rb, Q = S, Se), novel ternary low-dimensional cadmium chalcogenides produced by incorporation of A2Q in CdQ Axtell, Enos A.; Liao, Ju-Hsiou; Pikramenou, Zoe Chemistry - A European Journal, Vol. 2, Issue 6 https://doi.org/10.1002/chem.19960020609	journal	June 1996
ZnRh2O4: A p -type semiconducting oxide with a valence band composed of a low spin state of Rh3+ in a 4d6 configuration Mizoguchi, Hiroshi; Hirano, Masahiro; Fujitsu, Satoru Applied Physics Letters, Vol. 80, Issue 7 https://doi.org/10.1063/1.1450252	journal	February 2002
Dimensional Reduction: A Design Tool for New Radiation Detection Materials Androulakis, John; Peter, Sebastian C.; Li, Hao Advanced Materials, Vol. 23, Issue 36 https://doi.org/10.1002/adma.201102450	journal	August 2011
CuBO2: A p-type transparent oxide Snure, Michael; Tiwari, Ashutosh Applied Physics Letters, Vol. 91, Issue 9 https://doi.org/10.1063/1.2778755	journal	August 2007
Understanding the p-Type Conduction Properties of the Transparent Conducting Oxide CuBO ₂ : A Density Functional Theory Analysis Scanlon, David O.; Walsh, Aron; Watson, Graeme W. Chemistry of Materials, Vol. 21, Issue 19 https://doi.org/10.1021/cm9015113	journal	October 2009
SrCu2O2: A p -type conductive oxide with wide band gap Kudo, Atsushi; Yanagi, Hiroshi; Hosono, Hideo Applied Physics Letters, Vol. 73, Issue 2 https://doi.org/10.1063/1.121761	journal	July 1998
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Tran, Fabien; Blaha, Peter Physical Review Letters, Vol. 102, Issue 22 https://doi.org/10.1103/PhysRevLett.102.226401	journal	June 2009
ZnIr2O4, a p-type transparent oxide semiconductor in the class of spinel zinc-d6-transition metal oxide Dekkers, Matthijn; Rijnders, Guus; Blank, Dave H. A. Applied Physics Letters, Vol. 90, Issue 2 https://doi.org/10.1063/1.2431548	journal	January 2007
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies Stevanović, Vladan; Lany, Stephan; Zhang, Xiuwen Physical Review B, Vol. 85, Issue 11 https://doi.org/10.1103/PhysRevB.85.115104	journal	March 2012
Defect physics of $BaCu C h F$ ( $C h = S$ , Se, Te) $p$ -type transparent conductors Zakutayev, A.; Tate, J.; Schneider, G. Physical Review B, Vol. 82, Issue 19 https://doi.org/10.1103/PhysRevB.82.195204	journal	November 2010
P-type electrical conduction in transparent thin films of CuAlO2 Kawazoe, Hiroshi; Yasukawa, Masahiro; Hyodo, Hiroyuki Nature, Vol. 389, Issue 6654 https://doi.org/10.1038/40087	journal	October 1997
High electron mobility In2O3(001) and (111) thin films with nondegenerate electron concentration Bierwagen, Oliver; Speck, James S. Applied Physics Letters, Vol. 97, Issue 7 https://doi.org/10.1063/1.3480416	journal	August 2010
AX centers in II-VI semiconductors: Hybrid functional calculations Biswas, Koushik; Du, Mao-Hua Applied Physics Letters, Vol. 98, Issue 18 https://doi.org/10.1063/1.3583661	journal	May 2011
Transparent p -type conducting CuScO2+x films Duan, N.; Sleight, A. W.; Jayaraj, M. K. Applied Physics Letters, Vol. 77, Issue 9 https://doi.org/10.1063/1.1289906	journal	August 2000
Transport and Defect Mechanisms in Cuprous Delafossites. 2. CuScO ₂ and CuYO ₂ Ingram, Brian J.; Harder, Bryan J.; Hrabe, Nikolas W. Chemistry of Materials, Vol. 16, Issue 26 https://doi.org/10.1021/cm048982k	journal	December 2004
Transport and Defect Mechanisms in Cuprous Delafossites. 1. Comparison of Hydrothermal and Standard Solid-State Synthesis in CuAlO ₂ Ingram, Brian J.; González, Gabriela B.; Mason, Thomas O. Chemistry of Materials, Vol. 16, Issue 26 https://doi.org/10.1021/cm048983c	journal	December 2004
Li-Doped Cr ₂ MnO ₄ : A New p-Type Transparent Conducting Oxide by Computational Materials Design Peng, Haowei; Zakutayev, Andriy; Lany, Stephan Advanced Functional Materials, Vol. 23, Issue 42 https://doi.org/10.1002/adfm.201300807	journal	May 2013
First-principles calculations for defects and impurities: Applications to III-nitrides Van de Walle, Chris G.; Neugebauer, Jörg Journal of Applied Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.1682673	journal	April 2004
A promising p-type transparent conducting material: Layered oxysulfide [Cu2S2][Sr3Sc2O5] Liu, Min-Ling; Wu, Li-Bin; Huang, Fu-Qiang Journal of Applied Physics, Vol. 102, Issue 11 https://doi.org/10.1063/1.2817643	journal	December 2007
Prediction of $A_{2} B X_{4}$ metal-chalcogenide compounds via first-principles thermodynamics Zhang, X.; Stevanović, V.; d’Avezac, M. Physical Review B, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevB.86.014109	journal	July 2012
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Transparent p -Type Conducting Oxides: Design and Fabrication of p-n Heterojunctions Kawazoe, Hiroshi; Yanagi, Hiroshi; Ueda, Kazushige MRS Bulletin, Vol. 25, Issue 8 https://doi.org/10.1557/mrs2000.148	journal	August 2000
Crystal Growth and Characterization of the X-ray and γ-ray Detector Material Cs ₂ Hg ₆ S ₇ Li, Hao; Peters, John A.; Liu, Zhifu Crystal Growth & Design, Vol. 12, Issue 6 https://doi.org/10.1021/cg300385s	journal	May 2012
Evaporated Sn‐doped In ₂ O ₃ films: Basic optical properties and applications to energy‐efficient windows Hamberg, I.; Granqvist, C. G. Journal of Applied Physics, Vol. 60, Issue 11 https://doi.org/10.1063/1.337534	journal	December 1986
Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights Scanlon, David O.; Godinho, Kate G.; Morgan, Benjamin J. The Journal of Chemical Physics, Vol. 132, Issue 2 https://doi.org/10.1063/1.3290815	journal	January 2010
Trapped-Dopant Model of Doping in Semiconductor Nanocrystals Du, Mao-Hua; Erwin, Steven C.; Efros, Al. L. Nano Letters, Vol. 8, Issue 9 https://doi.org/10.1021/nl8016169	journal	September 2008
Syntheses, crystal structures, and band gaps of Cs2Cd3Te4 and Rb2Cd3Te4 Narducci, Amy A.; Ibers, James A. Journal of Alloys and Compounds, Vol. 306, Issue 1-2 https://doi.org/10.1016/S0925-8388(00)00795-7	journal	June 2000
Syntheses, crystal and electronic structures of three new potassium cadmium(II)/zinc(II) tellurides: K2Cd2Te3, K6CdTe4 and K2ZnTe2 Li, Min-Jie; Hu, Chun-Li; Lei, Xiao-Wu Journal of Solid State Chemistry, Vol. 182, Issue 5 https://doi.org/10.1016/j.jssc.2009.02.020	journal	May 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Identification and design principles of low hole effective mass p-type transparent conducting oxides Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3292	journal	August 2013
Electronic structure and excitonic absorption in $BaCu C h F$ ( $C h = S$ , Se, and Te) Zakutayev, A.; Kykyneshi, R.; Schneider, G. Physical Review B, Vol. 81, Issue 15 https://doi.org/10.1103/PhysRevB.81.155103	journal	April 2010
Nitrogen-doped p-type ZnSe films grown by MOVPE Ohki, Akira; Shibata, Noriyoshi; Ando, Koshi Journal of Crystal Growth, Vol. 93, Issue 1-4 https://doi.org/10.1016/0022-0248(88)90605-7	journal	January 1988
(Cu ₂ S ₂ )(Sr ₃ Sc ₂ O ₅ )−A Layered, Direct Band Gap, p-Type Transparent Conducting Oxychalcogenide: A Theoretical Analysis. Scanlon, David O.; Watson, Graeme W. Chemistry of Materials, Vol. 21, Issue 22 https://doi.org/10.1021/cm902260b	journal	November 2009
Doping semiconductor nanocrystals Erwin, Steven C.; Zu, Lijun; Haftel, Michael I. Nature, Vol. 436, Issue 7047 https://doi.org/10.1038/nature03832	journal	July 2005
Etude spectrophotometrique de la serie jaune de Cu2O aux basses temperatures Nikitine, S.; Grun, J. B.; Sieskind, M. Journal of Physics and Chemistry of Solids, Vol. 17, Issue 3-4 https://doi.org/10.1016/0022-3697(61)90195-0	journal	January 1961
Understanding Ultrahigh Doping: The Case of Boron in Silicon Luo, Xuan; Zhang, S. B.; Wei, Su-Huai Physical Review Letters, Vol. 90, Issue 2 https://doi.org/10.1103/PhysRevLett.90.026103	journal	January 2003
Single-atomic-layered quantum wells built in wide-gap semiconductors $Ln CuO Ch$ $(L n = lanthanide,$ $C h = chalcogen)$ Ueda, Kazushige; Hiramatsu, Hidenori; Ohta, Hiromichi Physical Review B, Vol. 69, Issue 15 https://doi.org/10.1103/PhysRevB.69.155305	journal	April 2004
p-Type conductivity in the delafossite structure Nagarajan, R.; Duan, N.; Jayaraj, M. K. International Journal of Inorganic Materials, Vol. 3, Issue 3 https://doi.org/10.1016/S1466-6049(01)00006-X	journal	June 2001
Understanding conductivity in SrCu ₂ O ₂ : stability, geometry and electronic structure of intrinsic defects from first principles Godinho, Kate G.; Carey, John J.; Morgan, Benjamin J. J. Mater. Chem., Vol. 20, Issue 6 https://doi.org/10.1039/b921061j	journal	January 2010
p -type conductivity in CuCr1−xMgxO2 films and powders Nagarajan, R.; Draeseke, A. D.; Sleight, A. W. Journal of Applied Physics, Vol. 89, Issue 12 https://doi.org/10.1063/1.1372636	journal	June 2001
Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory Hautier, Geoffroy; Fischer, Christopher C.; Jain, Anubhav Chemistry of Materials, Vol. 22, Issue 12 https://doi.org/10.1021/cm100795d	journal	June 2010
Electrical and magnetic properties of spinel-type magnetic semiconductor ZnCo2O4 grown by reactive magnetron sputtering Kim, Hyun Jung; Song, In Chang; Sim, Jae Ho Journal of Applied Physics, Vol. 95, Issue 11 https://doi.org/10.1063/1.1688571	journal	June 2004
Bipolarity in electrical conduction of transparent oxide semiconductor CuInO2 with delafossite structure Yanagi, Hiroshi; Hase, Tomomi; Ibuki, Shuntaro Applied Physics Letters, Vol. 78, Issue 11 https://doi.org/10.1063/1.1355673	journal	March 2001

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Title: 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