Your browser doesn't support javascript.
loading
Mostrar: 20 | 50 | 100
Resultados 1 - 1 de 1
Filtrar
Más filtros











Base de datos
Intervalo de año de publicación
1.
J Mol Graph Model ; 131: 108812, 2024 Sep.
Artículo en Inglés | MEDLINE | ID: mdl-38889557

RESUMEN

The structural, mechanical, and thermoelectric characteristics of layered transition metal dichalcogenides MX2 (M = Zr, Hf; X = S, Se) have been studied using density functional theory along with van der Waals correction. The exchange-correlation functional, enhanced with corrections for van der Waals interactions, has been evaluated for the hexagonal bulk structures of these materials. The analysis of elastic properties reveals that these compounds exhibit brittleness at zero pressure and conform to Born's criteria for mechanical stability. Examination of elastic constants and moduli suggests that the compounds possess reasonable machinability, moderate hardness, and anisotropy in terms of sound velocity. Transport properties, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and power factor, have been computed using the semi-classical Boltzmann theory implemented in the BoltzTraP code. All investigated compounds exhibit excellent thermoelectric performance at high temperatures. This result suggests that our compounds are highly promising candidate for practical utilization in the thermoelectric scope.


Asunto(s)
Teoría Funcional de la Densidad , Conductividad Térmica , Selenio/química , Conductividad Eléctrica , Modelos Moleculares , Temperatura , Azufre/química , Fenómenos Mecánicos
SELECCIÓN DE REFERENCIAS
DETALLE DE LA BÚSQUEDA