First-principles calculations on structural, electronic, elastic, optical and thermoelectric properties of thallium based chloroperovskites TlMCl3 (M = Zn and Cd)

A DFT investigation of lead-free TlSnX3 (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

“…This observation is consistent with the ndings of a recent study on isoelectronic compounds like InSnX 3 (X = Cl, Br, I) perovskites. 18 This also corresponds with similar trends reported for a wide range of ABX 3 perovskites [35][36][37][38][39][40][41] and double perovskites. [42][43][44][45][46][47][48][49] Another important parameter is the formation energy of these compounds, which is closely related to their chemical stability.…”

“…18 This also corresponds with similar trends reported for a wide range of ABX 3 perovskites [35][36][37][38][39][40][41] and double perovskites. [42][43][44][45][46][47][48][49] Another important parameter is the formation energy of these compounds, which is closely related to their chemical stability. The formation energy values for the compounds are presented in Table 1.…”

“…The 3D representation of the Young's modulus, shear modulus, and bulk modulus of the studied compounds are also plotted using the ELATE code. The imaginary part of dielectric function 3 2 (u) was calculated using eqn (3) while and the real part 3 1 (u) was calculated using eqn (4), [30][31][32][33][34] where the electronic charge is represented by e and the unit cell volume is represented by U. Meanwhile, j k…”

“…The 3D representation of the Young's modulus, shear modulus, and bulk modulus of the studied compounds are also plotted using the ELATE code. The imaginary part of dielectric function ε 2 ( ω ) was calculated using eqn (3) while and the real part ε 1 ( ω ) was calculated using eqn (4), 30–34 where the electronic charge is represented by e and the unit cell volume is represented by Ω . Meanwhile, ψ k V and E K V are the wave functions and the electrons' energy at a particular k in the valence bands, respectively, whereas ψ k C and E K C are those in the conduction band, respectively.…”

Lead-free perovskites InSnX3(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

“…Table 1 also indicates that the replacement of Cl by Br and I anions leads to an increase in the optimized lattice parameters. This can be attributed to the larger ionic radii of the anions, which is generally true for many halide perovskite compounds [54][55][56][57][58][59][60][61][62][63][64][65][66].…”