Abstract
In this article, we investigated the optoelectronic and thermoelectric properties of pristine NaF and Tl+ doped NaF with concentration levels(1.56%, 3.12%) using density functional theory (DFT). For Tl+ doping, Na-site is more stable than F-site on the basis of formation energies. The pristine NaF is a direct(Γ−Γ) bandgap, non-magnetic insulator. The impurity bands are induced due to Tl+ doping within the bandgap and the number of the defective bands is increased with enhancing impurities concentration levels. The intermediate bands are induced due to the prominent(minor) contribution of the s-orbital of the F(Na) atom. The optical properties of pristine NaF and NaF:Tl+(1.56% and 3.12%) versus photon energy were calculated. We calculated thermoelectric properties of pristine NaF and NaF:Tl+(1.56%, 3.12%) such as electrical conductivity, Seebeck coefficient, Power factor, thermal conductivity, and figure of merit in the temperature range (300–1200 K). Our results revealed that Tl+ doped NaF is a suitable candidate for optoelectronic and thermoelectric devices.
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