Theoretical investigation of thermoelectric property and damage tolerance of LuB2C2 compound

Abstract

The structural, electronic, mechanical and thermoelectric properties of Lutetium dibococarbide are investigated by the first principles – full potential calculation. The structural parameters (lattice constants) are computationally optimized from the available experimental data. The electron mobility property of the proposed compound has been analyzed from the band structure and Fermi surface profile. The thermoelectric property of the compound has been analyzed by computed electrical conductivity, resistivity parameters, Seebeck coefficient and dimensionless thermoelectric figure of merit parameters. The mechanical stability of LuB2C2 has been proved from their computed elastic constants and Born stability criteria. The mechanical properties of the reported compound are investigated by using bulk, Young, shear moduli, Pugh's and Poisson's ratio. The ductility and elastic anisotropy factors are further analyzed.