Ba2TeO as an optoelectronic material: First-principles study

Sun, Jifeng; Shi, Hongliang; Du, Mao-Hua; Siegrist, Theo; Singh, David J.

doi:10.1063/1.4921585

Title: Ba₂TeO as an optoelectronic material: First-principles study

Journal Article · Thu May 21 00:00:00 EDT 2015 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.4921585 · OSTI ID:1185958

Sun, Jifeng ^[1]; Shi, Hongliang ^[1]; Du, Mao-Hua ^[1]; Siegrist, Theo ^[2]; Singh, David J. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Florida State Univ., Tallahassee, FL (United States)

The band structure, optical and defects properties of Ba₂TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba₂TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical band gap1. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show a infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba₂TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185958

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 19 Vol. 117; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (24)

Opto-electronic properties and light-emitting device application of widegap layered oxychalcogenides: LaCuO Ch ( Ch = chalcogen) and La ₂ CdO ₂ Se ₂ Hiramatsu, Hidenori; Kamioka, Hayato; Ueda, Kazushige physica status solidi (a), Vol. 203, Issue 11 https://doi.org/10.1002/pssa.200690019	journal	September 2006
Electronic structure calculations of solids using the WIEN2k package for material sciences Schwarz, K.; Blaha, P.; Madsen, G. K. H. Computer Physics Communications, Vol. 147, Issue 1-2 https://doi.org/10.1016/S0010-4655(02)00206-0	journal	August 2002
Ba2TeO: A new layered oxytelluride Besara, T.; Ramirez, D.; Sun, J. Journal of Solid State Chemistry, Vol. 222 https://doi.org/10.1016/j.jssc.2014.11.003	journal	February 2015
Recent progress in transparent oxide semiconductors: Materials and device application Hosono, Hideo Thin Solid Films, Vol. 515, Issue 15 https://doi.org/10.1016/j.tsf.2006.12.125	journal	May 2007
Electrical and Optical Properties and Electronic Structures of LnCuOS (Ln = La∼Nd) Ueda, K.; Takafuji, K.; Hiramatsu, H. Chemistry of Materials, Vol. 15, Issue 19 https://doi.org/10.1021/cm030175i	journal	September 2003
Crystal Structures, Optoelectronic Properties, and Electronic Structures of Layered Oxychalcogenides M CuO Ch ( M = Bi, La; Ch = S, Se, Te): Effects of Electronic Configurations of M ³⁺ Ions Hiramatsu, Hidenori; Yanagi, Hiroshi; Kamiya, Toshio Chemistry of Materials, Vol. 20, Issue 1 https://doi.org/10.1021/cm702303r	journal	January 2008
A copper-containing oxytelluride as a promising thermoelectric material for waste heat recovery Vaqueiro, Paz; Guélou, Gabin; Stec, Maria J. Mater. Chem. A, Vol. 1, Issue 3 https://doi.org/10.1039/C2TA00878E	journal	January 2013
Transparent p -type semiconductor: LaCuOS layered oxysulfide Ueda, K.; Inoue, S.; Hirose, S. Applied Physics Letters, Vol. 77, Issue 17 https://doi.org/10.1063/1.1319507	journal	October 2000
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Tuning optical properties of transparent conducting barium stannate by dimensional reduction Li, Yuwei; Zhang, Lijun; Ma, Yanming APL Materials, Vol. 3, Issue 1 https://doi.org/10.1063/1.4906785	journal	January 2015
Layered oxychalcogenide in the Bi–Cu–O–Se system as good thermoelectric materials Barreteau, C.; Pan, L.; Amzallag, E. Semiconductor Science and Technology, Vol. 29, Issue 6 https://doi.org/10.1088/0268-1242/29/6/064001	journal	May 2014
Optical Absorption and Photoemission of Barium and Strontium Oxides, Sulfides, Selenides, and Tellurides Zollweg, R. J. Physical Review, Vol. 111, Issue 1 https://doi.org/10.1103/PhysRev.111.113	journal	July 1958
Fundamental Optical Absorption in the IIA-VIB Compounds Saum, George A.; Hensley, Eugene B. Physical Review, Vol. 113, Issue 4 https://doi.org/10.1103/PhysRev.113.1019	journal	February 1959
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
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
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
Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe Wei, Su-Huai; Zhang, S. B. Physical Review B, Vol. 66, Issue 15 https://doi.org/10.1103/PhysRevB.66.155211	journal	October 2002
Electronic properties of barium chalcogenides from first-principles calculations: Tailoring wide-band-gap II-VI semiconductors Lin, G. Q.; Gong, Hao; Wu, Ping Physical Review B, Vol. 71, Issue 8 https://doi.org/10.1103/PhysRevB.71.085203	journal	February 2005
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
Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional Singh, David J. Physical Review B, Vol. 82, Issue 20 https://doi.org/10.1103/PhysRevB.82.205102	journal	November 2010
Merits and limits of the modified Becke-Johnson exchange potential Koller, David; Tran, Fabien; Blaha, Peter Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195134	journal	May 2011
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
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
OXYCHALCOGENIDES AS NEW EFFICIENT p-TYPE THERMOELECTRIC MATERIALS Barreteau, Celine; Pan, Lin; Pei, Yan-Ling Functional Materials Letters, Vol. 06, Issue 05 https://doi.org/10.1142/S1793604713400079	journal	October 2013

Cited By (1)

Electronic, transport, and optical properties of bulk and mono-layer PdSe ₂ Sun, Jifeng; Shi, Hongliang; Siegrist, Theo Applied Physics Letters, Vol. 107, Issue 15 https://doi.org/10.1063/1.4933302	journal	October 2015

Similar Records

Ba{sub 2}TeO as an optoelectronic material: First-principles study

Journal Article · Thu May 21 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:22410238

Sun, Jifeng; Shi, Hongliang; Du, Mao-Hua; +2 more

Ba{sub 2}TeO: A new layered oxytelluride

Journal Article · Sat Feb 14 23:00:00 EST 2015 · Journal of Solid State Chemistry · OSTI ID:22443540

Besara, T.; Ramirez, D.; Sun, J.; +5 more

Ba₂TeO: A new layered oxytelluride

Journal Article · Sat Jan 31 23:00:00 EST 2015 · Journal of Solid State Chemistry · OSTI ID:1185703

Besara, T.; Ramirez, D.; Sun, J.; +5 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Ba2TeO as an optoelectronic material: First-principles study

Citation Formats

References (24)

Cited By (1)

Similar Records

Related Subjects

Title: Ba₂TeO as an optoelectronic material: First-principles study