Native defects in Tl6SI4: Density functional calculations

Shi, Hongliang; Du, Mao -Hua

doi:10.1063/1.4917532

Title: Native defects in Tl₆SI₄: Density functional calculations

Journal Article · Tue May 05 00:00:00 EDT 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4917532· OSTI ID:1185979

Shi, Hongliang ^[1]; Du, Mao -Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

In this study, Tl₆SI₄ is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl₆SI₄. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl₆SI₄. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl₆SI₄ gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185979

Journal Information:: Journal of Applied Physics, Vol. 117, Issue 17; ISSN 0021-8979

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

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

References (28)

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
Enhanced Born charges in III-VII, ${IV-VII}_{2}$ , and ${V-VII}_{3}$ compounds Du, Mao-Hua; Singh, David J. Physical Review B, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRevB.82.045203	journal	July 2010
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
$D X$ centers in GaAs and GaSb Du, Mao-Hua; Zhang, S. B. Physical Review B, Vol. 72, Issue 7 https://doi.org/10.1103/PhysRevB.72.075210	journal	August 2005
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Electronic structure and defect properties of Tl $_{6}$ SeI $_{4}$ : Density functional calculations Biswas, Koushik; Du, Mao-Hua; Singh, David J. Physical Review B, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevB.86.144108	journal	October 2012
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case Alkauskas, Audrius; Pasquarello, Alfredo Physical Review B, Vol. 84, Issue 12 https://doi.org/10.1103/PhysRevB.84.125206	journal	September 2011
Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term Komsa, Hannu-Pekka; Broqvist, Peter; Pasquarello, Alfredo Physical Review B, Vol. 81, Issue 20 https://doi.org/10.1103/PhysRevB.81.205118	journal	May 2010
Compound semiconductor radiation detectors Owens, Alan; Peacock, A. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 531, Issue 1-2 https://doi.org/10.1016/j.nima.2004.05.071	journal	September 2004
Efficient carrier transport in halide perovskites: theoretical perspectives Du, M. H. Journal of Materials Chemistry A, Vol. 2, Issue 24 https://doi.org/10.1039/c4ta01198h	journal	January 2014
Thallium Chalcohalides for X-ray and γ-ray Detection Johnsen, Simon; Liu, Zhifu; Peters, John A. Journal of the American Chemical Society, Vol. 133, Issue 26 https://doi.org/10.1021/ja202540t	journal	July 2011
Cadmium zinc telluride and its use as a nuclear radiation detector material Schlesinger, T. E.; Toney, J. E.; Yoon, H. Materials Science and Engineering: R: Reports, Vol. 32, Issue 4-5 https://doi.org/10.1016/S0927-796X(01)00027-4	journal	April 2001
Enhanced Born charge and proximity to ferroelectricity in thallium halides Du, Mao-Hua; Singh, David J. Physical Review B, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevB.81.144114	journal	April 2010
Characterization of Traveling Heater Method (THM) Grown ${\hbox{Cd}}_{0.9}{\hbox{Zn}}_{0.1}{\hbox{Te}}$ Crystals Chen, Henry; Awadalla, Salah A.; Mackenzie, Jason IEEE Transactions on Nuclear Science, Vol. 54, Issue 4 https://doi.org/10.1109/TNS.2007.902369	journal	August 2007
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
Thallium Bromide Nuclear Radiation Detector Development Churilov, Alexei V.; Ciampi, Guido; Kim, Hadong IEEE Transactions on Nuclear Science, Vol. 56, Issue 4 https://doi.org/10.1109/TNS.2009.2021424	journal	August 2009
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber Stranks, S. D.; Eperon, G. E.; Grancini, G. Science, Vol. 342, Issue 6156, p. 341-344 https://doi.org/10.1126/science.1243982	journal	October 2013
Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH₃NH₃PbI₃ Xing, G.; Mathews, N.; Sun, S. Science, Vol. 342, Issue 6156, p. 344-347 https://doi.org/10.1126/science.1243167	journal	October 2013
Photoconductivity in Tl ₆ SI ₄ : A Novel Semiconductor for Hard Radiation Detection Nguyen, Sandy L.; Malliakas, Christos D.; Peters, John A. Chemistry of Materials, Vol. 25, Issue 14 https://doi.org/10.1021/cm401406j	journal	July 2013
Assessing the accuracy of hybrid functionals in the determination of defect levels: Application to the As antisite in GaAs Komsa, Hannu-Pekka; Pasquarello, Alfredo Physical Review B, Vol. 84, Issue 7 https://doi.org/10.1103/PhysRevB.84.075207	journal	August 2011
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
Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem Alkauskas, Audrius; Broqvist, Peter; Pasquarello, Alfredo Physical Review Letters, Vol. 101, Issue 4 https://doi.org/10.1103/PhysRevLett.101.046405	journal	July 2008
Growth by the Multi-tube Physical Vapour Transport method and characterisation of bulk (Cd,Zn)Te Choubey, A.; Veeramani, P.; Pym, A. T. G. Journal of Crystal Growth, Vol. 352, Issue 1 https://doi.org/10.1016/j.jcrysgro.2012.03.005	journal	August 2012
Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa Advanced Materials, Vol. 26, Issue 27 https://doi.org/10.1002/adma.201306281	journal	May 2014
Optical investigation of defects in semi-insulating ${Tl}_{6}$ $I_{4} S$ single crystals Peters, J. A.; Sebastian, M.; Nguyen, S. Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035205	journal	July 2014
Density functional calculations of shallow acceptor levels in Si Wang, Lin-Wang Journal of Applied Physics, Vol. 105, Issue 12 https://doi.org/10.1063/1.3153981	journal	June 2009
Shallow Impurity Level Calculations in Semiconductors Using Ab Initio Methods Zhang, Gaigong; Canning, Andrew; Grønbech-Jensen, Niels Physical Review Letters, Vol. 110, Issue 16 https://doi.org/10.1103/PhysRevLett.110.166404	journal	April 2013

Cited By (1)

Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CH ₃ NH ₃ PbI ₃ : Implications on Solar Cell Degradation and Choice of Electrode Ming, Wenmei; Yang, Dongwen; Li, Tianshu Advanced Science, Vol. 5, Issue 2 https://doi.org/10.1002/advs.201700662	journal	December 2017

Similar Records

Native defects in Tl{sub 6}SI{sub 4}: Density functional calculations

Journal Article · Thu May 07 00:00:00 EDT 2015 · Journal of Applied Physics · OSTI ID:1185979

Shi, Hongliang; Du, Mao-Hua

The native point defects of ternary C14 Laves phase Mg{sub 2}Cu{sub 3}Si: Ab initio investigation

Journal Article · Sun Oct 15 00:00:00 EDT 2017 · Journal of Solid State Chemistry · OSTI ID:1185979

Shi, Xue-Feng; Yao, Xiao-Jing; Yang, Yan; +1 more

Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry

Journal Article · Mon Nov 19 00:00:00 EST 2018 · Applied Physics Letters · OSTI ID:1185979

Chae, S.; Mengle, K.; Heron, J. T.; +1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
defect levels
band gap
dielectric constant
vacancies
Fermi levels

Title: Native defects in Tl6SI4: Density functional calculations

Citation Formats

References (28)

Cited By (1)

Similar Records

Related Subjects

Title: Native defects in Tl₆SI₄: Density functional calculations