Optoelectronic and thermoelectric properties of spinel chalcogenides HgLa_(2)X_(4)(X=S and Se):A first-principles study  

作　　者：Aparna Dixit Inas AAhmed Jisha Annie Abraham Zeinhom MEl-Bahy Mumtaz Manzoor Sajad Ahmad Dar Ramesh Sharma 

机构地区：[1]Department of Basic Science and Humanities,Pranveer Singh Institute of Technology,Kanpur,209305,UP,India [2]Department of Chemistry,Faculty of Science,King Khalid University,Abha,62224,Saudi Arabia [3]Department of Physics,National Defence Academy,Pune,209305,Maharashtra,India [4]Department of Chemistry,Faculty of Science,Al-Azhar University,Nasr City.11884,Cairo,Egyp [5]Institute of Physics,Slovak Academy of Sciences,Dubravska cesta 9,84507,Bratislava,Slovakia [6]Department of Physics,Motilal Vigyan Mahavidyalya College,Bhopal,462008,India [7]Department of Applied Science,Feroze Gandhi Institute of Engineering and Technology,Raebareli,229001,India

出　　处：《Journal of Rare Earths》2024年第10期1927-1936,共10页稀土学报（英文版）

基　　金：Deanship of Scientific Research at King Khalid University for funding this work through large group Research Project under grant number RGP2/82/44。

摘　　要：We investigated spinel chalcogenides HgLa_(2)(S/Se)_(4)by using density function theory,and scrutinized the structural,optical,electrical,mechanical and thermoelectric transport characteristics of HgLa_(2)(S/Se)_(4)spinel chalcogenides.The enthalpy of formation,energy of cohesion,and energy volume optimum plots were used to obtain the stability as well as the perfect ground state of these materials.The ductility of these materials was the best illustrated with the help of Poisson's and Pugh's ratios.The band gap results were obtained using Trans and Blaha modified Becke-Johanson potential(TB-mBJ).Both the materials present semi-conducting nature with direct band gap equal to 1.449 and 0.892 eV respectively for HgLa_(2)S_(4)and HgLa_(2)Se_(4).Calculations were also made for optical characteristics with the values of dielectric function,absorption coefficient,optical conductivity,reflectivity,and refractive indices.According to the findings,both of these materials are suitable for infrared optoelectronic applications.These materials were found to have promising optoelectronic and thermoelectric applications after their optical properties and transport aspects were evaluated.Despite tiny levels of temperature conductivities,substantial am ounts of power conductivities,the figure of merit(more than unity),as well as Seebecs coefficients all point to the potential use of both the materials in thermoelectric power generators.

关 键 词：Density functional theory Direct band gap OPTOELECTRONIC Thermoelectric Semiconductors Power factor 

分 类 号：TB34[一般工业技术—材料科学与工程]