Intrinsic and strain dependent ultralow thermal conductivity in novel AuX (X = Cu, Ag) monolayers for outstanding thermoelectric applications

Abstract

A large power factor and ultralow lattice thermal conductivity in 2D-monolayers of AuX (X = Cu and Ag) are achieved <i>via</i> first principles calculations. Low phonon frequency, small Debye temperature and high Gruneisen parameter limit the intrinsic thermal conductivity of both the studied materials. An ultra-low lattice thermal conductivity of 0.13 (0.30) W m^-1 K^-1 and 0.66 (1.59) W m^-1 K^-1 is obtained for unstrained AuCu and AuAg monolayers, respectively, at 700 (300) K, which further reduces to 0.04 (0.09) and 0.26 (0.63) W m^-1 K^-1 at 6% biaxial tensile strain. Such values of thermal conductivity are lower than the critical thermal conductivity for the state-of-art thermoelectric materials (<i>k</i>_l < 2 W m^-1 K^-1). The peak values of <i>ZT</i> for unstrained monolayers are 2.20 and 1.40, which enhances to 3.61 and 2.91 at 6% strain for AuCu and AuAg monolayers, respectively. Interestingly pudding-mold band textures are found to be responsible for this unusual thermoelectric behaviour. The stability concerns (chemical/dynamic/mechanical) of these monolayers are ensured to stimulate experimental determinations for novel synthesis and possible applications.