Related papers: High Seebeck coefficient and ultra-low lattice the…
We have explored electronic and thermoelectric properties of bismuth-based double-perovskite halides Cs2BiAgX6 by using first principles calculations. The calculated indirect bandgaps 2.85 eV and 1.99 eV for Cs2BiAgCl6 and Cs2BiAgBr6,…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this…
The lead-free halide double perovskite class of materials offers a promising venue for resolving issues related to toxicity of Pb and long-term stability of the lead-containing halide perovskites. We present a first-principles study of the…
Perovskite compounds have the potential to harvest solar energy as well as exploit the thermoelectric potential of a number of available materials. Here, we present the electronic, structural, thermoelectric, and optical properties of…
Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high-intensity illumination.…
Double perovskite halides are promising materials for renewable energy production, meeting the criteria to address energy scarcity issues. As a result, studying these halides could be useful for optoelectronic and solar cell applications.…
Vacancy-ordered halide double perovskites Cs$_2BX_6$ have recently attracted significant attention due to their intrinsically ultralow lattice thermal conductivity ($\kappa_{\mathrm{L}}$), which is highly desirable for thermal insulation…
Lead-free double perovskites are gaining attention for photovoltaic (PV) applications due to their long carrier lifetimes, tunable bandgaps, and low toxicity. Using first-principles calculations, we studied the structural, electronic and…
Antiperovskite materials are well known for their high thermoelectric performance and gained huge research interest. Here, we report the structural stability and transport properties of Sr$_3$AsN from a precise first-principles study. The…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
We predict high thermoelectric efficiency in the layered perovskite La$_2$Ti$_2$O$_7$, based on calculations (mostly ab-initio) of the electronic structure, transport coefficients, and thermal conductivity in a wide temperature range. The…
Efficient thermoelectric materials should present large Seebeck coefficient, high electrical conductivity and low thermal conductivity. An enhanced Seebeck coefficient can be obtained from materials where the Fermi level can be aligned with…
Great success has been achieved in improving the photovoltaic energy conversion efficiency of the organic-inorganic perovskite-based solar cells, but with very limited knowledge on the thermal transport in hybrid perovskites, which would…
The electrical, thermal conductivity and Seebeck coefficient of the quenched, annealed and slowly cooled phases of the layer compound CuCrS2 have been reported between 15K to 300K. We also confirm the antiferromagnetic transition at 40K in…
We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites Cs$_2$AgPdCl$_5$ and Cs$_2$AgPtCl$_5$. These materials accommodate a distorted local polyhedral architecture with tetrahedral symmetry…
Vacancy-ordered double perovskites (A$_2$BX$_6$), being one of the environmentally friendly and stable alternatives to lead halide perovskites, have garnered considerable research attention in the scientific community. However, their…
The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
Halide double perovskites have recently been proposed as potential environmentally friendly alternatives to organic group and lead based hybrid halide perovskites. In particular, Cs2BiAgX6 have been synthesized and found to exhibit tunable…