Native defects in Tl{sub 6}SI{sub 4}: Density functional calculations
- Materials Science and Technology Division and Center for Radiation Detection Materials and Systems, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
Tl{sub 6}SI{sub 4} is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl{sub 6}SI{sub 4}. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl{sub 6}SI{sub 4}. 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 Tl{sub 6}SI{sub 4} gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.
- OSTI ID:
- 22403014
- Journal Information:
- Journal of Applied Physics, Vol. 117, Issue 17; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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
|
journal | December 2017 |
Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI 3
|
journal | January 2016 |
Similar Records
The native point defects of ternary C14 Laves phase Mg{sub 2}Cu{sub 3}Si: Ab initio investigation
Point defects and dopants of boron arsenide from first-principles calculations: Donor compensation and doping asymmetry
Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
COVALENCE
DENSITY FUNCTIONAL METHOD
EFFECTIVE CHARGE
ELECTRIC CONDUCTIVITY
ELECTRONS
FERMI LEVEL
FORMATION HEAT
IODIDES
PERMITTIVITY
POINT DEFECTS
RADIATION DETECTION
SEMICONDUCTOR MATERIALS
TEMPERATURE RANGE 0273-0400 K
THALLIUM SULFIDES