Ab initio Energetics and Thermoelectric Profiles of Gallium Pnictide Polytypes.

ABSTRACT: The state-of-the-art Density Functional Theory (DFT) is utilized to investigate the structural, electronic, vibrational, thermal and thermoelectric properties of gallium pnictides GaX (X = P, As, Sb) in cubic zincblende (ZB) and hexagonal wurtzite (WZ) phases. The lattice parameters, bulk modulus, energy band nature and bandgap values, phonon, thermal and thermoelectric properties are revisited for ZB phase while for WZ phase they are predictive. Our results agree reasonably well with the experimental and theoretical data wherever they are available. The phonon dispersion curves are computed to validate the dynamic stability of these two polytypes and for further investigating the thermal and thermoelectric properties. Our computed thermoelectric figure of merit ZT gives consistent results

SUBMITTER: Gajaria TK 

PROVIDER: S-EPMC6458143 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature