First-principles calculations to investigate lead-free double perovskites CsInSbAgX6 (X = Cl, Br and I) for optoelectronic and thermoelectric applications

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

“…This observation aligns with the characteristics of other ABX 3 perovskites including oxide (X = O), 58–60 halide (X = Cl, Br, I) perovskites 61 and antiperovskites. 62 Across these structures, the A–X bonds generally exhibit an ionic nature, 63 consistent with the findings in our study where Tl–X is identified as predominantly ionic. Simultaneously, the B–X bonds predominantly demonstrate a covalent nature, which corresponds to our observations where the Sn–X bond exhibits a mainly covalent character.…”

“…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.…”

Optoelectronic and thermoelectric properties of novel stable lead-free cubic double perovskites A2NaIO6 (A = Ca, Sr) for renewable energy applications

“…This common behavior is seen in many semiconductors. 60,61 The maximum calculated values of σ are 2.02 × 10 5 and 2.02 × 10 5 Ω −1 m −1 at 1000 K. These calculated values are higher than those reported for other DPs. 20,53,62–65…”

Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric applications

“…From the bulk modulus (B) values of the compounds, it is obvious that the values of B decrease as the halide ions are changed from Cl, Br and I. This trend was also observed in other halide perovskites such as CsRbTiX 6 , CsInTiX 6 and CsInSbAgX 6 (X = I, Cl, Br) [15,17,25], suggesting that these materials will become harder to compress when replacing the halogen Cl by Br and I. Moreover, the brittleness and ductility nature of these perovskites have been determined from the Pugh rules [26].…”