Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations

Journal Article · Mon Jul 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4887071· OSTI ID:22306174

Venkatapathi, S., E-mail: [e-mail]; Dong, B., E-mail: [e-mail] ^[1]; Hin, C., E-mail: [e-mail] ^[1]; Department of Materials Science and Engineering, Virginia Tech, Blacksburg, Virginia 24061 ^[2]

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1. Department of Mechanical Engineering, Virginia Tech, Blacksburg, Virginia 24061 (United States)
2. (United States)

We determined the temperature effects on the electronic properties of lead telluride (PbTe) such as the energy bandgap and the effective masses of charge carriers by incorporating the structural changes of the material with temperature using ab-initio density functional theory (DFT) calculations. Though the first-principles DFT calculations are done at absolute zero temperatures, by incorporating the lattice thermal expansion and the distortion of Pb{sup 2+} ions from the equilibrium positions, we could determine the stable structural configuration of the PbTe system at different temperatures.

• OSTI ID: 22306174
• Journal Information: Journal of Applied Physics, Vol. 116, Issue 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHARGE CARRIERS
COMPUTERIZED SIMULATION
CONFIGURATION
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
EFFECTIVE MASS
ELECTRIC CONDUCTIVITY
EQUILIBRIUM
LEAD IONS
LEAD TELLURIDES
TEMPERATURE DEPENDENCE
TEMPERATURE ZERO K
THERMAL EXPANSION