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

A large power factor and ultralow lattice thermal conductivity in 2D-monolayers of AuX (X = Cu and Ag) are achieved 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.

Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy.

This paper presents the strain effects on the structural, electronic and phonon properties of a newly proposed SrBaSn half Heusler compound. Since it is stable considering chemical thermodynamics, we tested its strength against uniform strain w.r.

Optical, electrochemical and photocatalytic properties of cobalt doped CsPbCl nanostructures: a one-pot synthesis approach.

The present manuscript aims at the synthesis of cesium based halide perovskite nanostructures and the effect of cobalt doping on the structural, optical, lumnisent, charge storage and photocatalytic properties. In a very first attempt, we report the solvothermal synthesis of Co doped CsPbCl nanostructures under subcritical conditions. The structural features were demonstrated by X-ray diffraction (XRD) Surface morphology determined cubic shape of the synthesized particles.

Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors.

The structural and mechanical stability of FeTaAl and FeTaGa alloys along with the electronic properties are explored with the help of density functional theory. On applying different approximations, the enhancement of semiconducting gap follows the trend as GGA < mBJ < GGA + U. The maximum forbidden gaps observed by GGA + U method are E = 1.

A case study of FeTaZ (Z = Al, Ga, In) Heusler alloys: hunt for half-metallic behavior and thermoelectricity.

We have computed the electronic structure and transport properties of FeTaZ (Z = Al, Ga, In) alloys by the full-potential linearized augmented plane wave (FPLAPW) method. The magnetic conduct in accordance with the Slater-Pauling rule classifies them as non-magnetic alloys with total zero magnetic moment. The semiconducting band profile and the density of states in the post DFT treatment are used to estimate the relations among various transport parameters such as Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit.

Electronic structure, mechanical and thermodynamic properties of BaPaO under pressure.

Density functional theory (DFT)-based investigations have been put forward on the elastic, mechanical, and thermo-dynamical properties of BaPaO. The pressure dependence of electronic band structure and other physical properties has been carefully analyzed. The increase in Bulk modulus and decrease in lattice constant is seen on going from 0 to 30 GPa.