We have explored the structural, electronic and transport parameters of cubic double antiperovskite structure X6SOA2 (X = Na, K and A = Cl, Br, I) using density functional theory followed by the solution of Boltzmann transport equation with constant relaxation time approximation. The exchange and correlation potential are described by the PBE‐GGA; the Becke‐Johnson approach modified by Tran and Blaha (TB‐mBJ) has been used to model the exchange‐correlation potential. Band gap of these materials have been found in between 2.85–4.24 eV. Thermoelectric properties have been computed at 300, 600 and 900 K. It has been found that figure of merit of double antiperovskite materials approaches to unity in both n‐ and p‐type regions. Hence these materials may turn out to be potential thermoelectric candidates. As these properties of the titled compounds have been explored for the very first time, hence, this work may open a new panorama for various detailed experimental and theoretical studies in the quest for non‐toxic, environmentally safe, and efficient energy sources.
In this research study, we have been performed the first principles calculation for physical properties likewise structural, electronic, optical and mechanical properties of the lithium gallium chalcopyrites LiGaX2 (X= S, Se). We have used two exchange correlation potentials one is full potential augmented plane wave method (FP-LAPW) and second is pseudo-potential method. The reported lattice parameters in this work ranging from a = b = 5.28 Å to 5.82 Å and c = 10.11 Å to 11.25 Å and found that these materials have direct band-gap 4.41 eV for LiGaS2 and 2.90 eV for LiGaSe2. Refractive indexes n(ω) is 2.1 and 2.3 respectively for these compounds. The study of optical and elastic properties for these materials ensures that these show the anisotropic behaviour and ductile in nature.
For the couple of chalcopyrite compounds, we have theoretically studied the various properties for example structural, electronic optical and mechanical properties. The band structure curve, the density of states as well as the total energy have been investigated with the help of ATK-DFT by using the pseudo-potential plane wave method. For the LiInS2 and LiInSe2 chalcopyrites, we have found that these compounds possess direct band gap; which is 3.85 eV and 2.61 eV for LiInS2 and LiInSe2 respectively. It shows that the band gap is decreasing from ‘S’ to ‘Se’ as well as the B/G ratio called Pugh’s ratio is 2.10 for LiInS2 and 2.61 for LiInSe2 so these compounds are ductile in nature also these compounds are found to be mechanically stable. The study of this work display that the couple of these chalcopyrite compounds can be the promising candidate for the substitution of absorbing layer in the photovoltaic devices.
The ab-initio calculations have been executed for structural, electronic and optical properties of LiAlTe2, LiGaTe2 and LiInTe2 chalcopyrite structured solids and these calculations are grounded on the principle of density functional theory employed into the full potential augmented plane wave method. The computed lattice constants oscillating from a = 6.257 Å to 6.450 Å and c = 12.044 Å to 12.256 Å for LiXTe2 (X=Al, Ga and In) and also these values consistent with experimentally existed lattice constants. From the study of electronic band-gap, it confirms that these compounds are good semiconductors with direct band-gaps from 2.22 eV, 1.48 eV and 1.61 eV for LiXTe2 (X=Al, Ga and In). The result of optical properties confirms that these chalcopyrite semiconductors can be the fortunate compounds for the photovoltaic applications.
Herein, we have inquired the structural, electronic and thermoelectric properties of the couple of chalcopyrite structured solids LiAlX2 (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 LiAlS2 and LiAlSe2 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 1018 1019 cm-3 . From the study of ZT (figure of merit’s ZT= S2 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.
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