@Article{CL.2023.201.73,
AUTHOR = {J. Kumari, C. Singh, R. Agrawal, B. L. Choudhary, A. S. Verma},
TITLE = {Structural, electronic and thermoelectric properties of LiAlX<sub>2</sub> (X=S and Se) chalcopyrites: promising for thermoelectric power generators},
JOURNAL = {Chalcogenide Letters},
VOLUME = {20},
YEAR = {2023},
NUMBER = {1},
PAGES = {73--83},
URL = {http://www.techscience.com/CL/v20n1/65347},
ISSN = {1584-8663},
ABSTRACT = {Herein, we have inquired the structural, electronic and thermoelectric properties of the 
couple of chalcopyrite structured solids LiAlX<sub>2</sub> (X=S and Se) with the help of density 
functional theory (DFT), which is tracked by resolution of the Boltzmann transport 
equation with the constant relaxation time calculations. The LDA (Localized Density 
Approximation), PBE (Perdew-Burke-Ernzerhof), PBEsol (PBE functional revised for 
solids) and WC (Wu-Cohen) exchange correlation potentials have been used. The 
calculated lattice constants a = 5.271 Å; c = 10.178 Å and a = 6.226 Å; c = 12.165 Å for 
LiAlS<sub>2</sub> and LiAlSe<sub>2</sub> respectively and the band gap of the mentioned compounds are found 
in range from 1.74 eV to 3.13 eV. The dependency of thermoelectric parameters are 
calculated with different temperature (300-800K) and carrier concentration 10<sup>18</sup>
10<sup>19</sup> 
cm<sup>-3</sup>
. 
From the study of ZT (figure of merit’s ZT= S<sup>2</sup>
σT/κ the dimensionless parameter) and it is 
found that it’s value for both the compounds in n-type as well as in p-type region is 
‘unity’. Since these compounds can be the promising candidate for thermoelectric devices 
also these compounds are non-toxic, eco-friendly and good alternative for the green and 
renewable source of electric power generators. },
DOI = {10.15251/CL.2023.201.73}
}