  Using the density functional theory (DFT) in combination with Boltzmann
transport theory, the influence of Mg concentrations (x) doping on the
thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically
investigated. The generalized gradient approximations of Perdew-Burke-Ernzerhof
(GGA-PBE) have been used to illustrate the exchange correlation potential.
Various thermoelectric transport parameters, such as the Seebeck coefficient
(S), the thermal conductivity over relaxation time, the electrical conductivity
over relaxation time, the power factor (PF) and the figure of merit (ZT) have
been deduced and discussed. The obtained results of thermoelectric properties
show that the studied materials can be useful for room temperature
thermoelectric devices. It is also found that Mg compositions can increase the
thermal efficiency of the HgSe alloy.
