Ab initio calculations of polarization, piezoelectric constants, and elastic constants of InAs and InP in the wurtzite phase

Journal Article · Sat Aug 15 04:00:00 EDT 2015 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S106377611508018X· OSTI ID:22472131

Pedesseau, L. ^[1]; Raouafi, F.; Ben Cheikh Larbi, F. ^[2]; Even, J.; Jancu, J. -M. ^[1]

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1. Université Européenne de Bretagne (France)
2. Université de Carthage, Laboratoire de Physico-Chimie, des Microstructures et des Microsystémes, Institut Préparatoire aux Études Scientifiques et Techniques (Tunisia)

We report first-principle density functional calculations of the spontaneous polarization, piezoelectric stress constants, and elastic constants for the III–V wurtzite structure semiconductors InAs and InP. Using the density functional theory implemented in the VASP code, we obtain polarization values–0.011 and–0.013 C/m{sup 2}, and piezoelectric constants e{sub 33} (e{sub 31}) equal to 0.091 (–0.026) and 0.012 (–0.081) C/m{sup 2} for structurally relaxed InP and InAs respectively. These values are consistently smaller than those of nitrides. Therefore, we predict a smaller built-in electric field in such structures.

• OSTI ID: 22472131
• Journal Information: Journal of Experimental and Theoretical Physics, Journal Name: Journal of Experimental and Theoretical Physics Journal Issue: 2 Vol. 121; ISSN JTPHES; ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
ELECTRIC FIELDS
INDIUM ARSENIDES
INDIUM PHOSPHIDES
NITRIDES
PIEZOELECTRICITY
POLARIZATION
SEMICONDUCTOR MATERIALS
STRESSES
V CODES