Strain induced crystal lattice softening and improved thermoelectric performance of hydrogenated silicene for energy harvesting applications.

In recent years, Silicene has attracted great interest in various fields but does not fit well in the field of thermoelectrics due to the absence of electronic band gap. Nevertheless, hydrogenation of silicene (SiH) delocalize the free electrons and induces gap widening (2.19 eV), but its thermoelectric performance is still limited due to the larger band gap.

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.

Photoluminescence Emission Studies on a Lanthanum-Doped Lead Free Double Halide Perovskite, La:CsSnCl.

Recent advances in bandgap engineering have increased the possibility of vacancy ordered double halide perovskites (VO-DHPs), CsSnX where X = Cl, Br, I with designable optoelectronic features. Doping with La ions modulates the band gap from 3.8 to 2.

Electronic Structure-, Phonon Spectrum-, and Effective Mass- Related Thermoelectric Properties of PdXSn (X = Zr, Hf) Half Heuslers.

We hereby discuss the thermoelectric properties of PdXSn(X = Zr, Hf) half Heuslers in relation to lattice thermal conductivity probed under effective mass (hole/electrons) calculations and deformation potential theory. In addition, we report the structural, electronic, mechanical, and lattice dynamics of these materials as well. Both alloys are indirect band gap semiconductors with a gap of 0.

Inspecting the electronic structure and thermoelectric power factor of novel p-type half-Heuslers.

In line for semiconducting electronic properties, we systematically scrutinize the likely to be grown half-Heusler compounds XTaZ (X = Pd, Pt and Z = Al, Ga, In) for their stability and thermoelectric properties. The energetically favored F-43m configuration of XTaZ alloys at equilibrium lattice constant is a promising non-magnetic semiconductor reflected from its total valence electron count (N = 18) and electronic structure calculations. Alongside mechanical stability, the dynamic stability is guaranteed from lattice vibrations and the phonon studies.

Thioglycolic acid assisted hydrothermal growth of SnS 2D nanosheets as catalysts for photodegradation of industrial dyes.

We present our work on the rapid hydrothermal synthesis of highly crystalline 2D SnS nanostructures. An innovative idea is used in which thioglycolic acid is the sulfur precursor source. Structural studies indicate the material has grown in a single-phase orthorhombic structure.

Unique topological nodal line states and associated exceptional thermoelectric power factor platform in NbGeTe monolayer and bulk.

To date, ideal topological nodal line semimetal (TNLS) candidates in high dynamically stable and high thermally stable two-dimensional (2D) materials are still extremely scarce. Herein, by performing first-principles calculations, on the one hand, we found that three-dimensional NbGeTe bulk possesses a single closed TNL in the k = 0 plane and a fourfold TNL in the S-R direction without considering spin-orbit coupling (SOC). Under the SOC effect, a new topological signature, i.

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.

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.