First-principles calculations of mechanical, optoelectronic, and thermal properties of double perovskite K2GeCl/Br6 for solar cell applications

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

“…The lattice parameter of 10.14 Å for RbKGeCl 6 is slightly larger than that of K 2 GeCl 6 (9.87 Å) [11] and Rb 2 GeCl 6 (9.71 Å) [13]. Similarly, RbKGeBr 6 demonstrates larger lattice parameter (10.72 Å) than K 2 GeBr 6 (10.49 Å) [11] and Rb 2 GeBr 6 (10.38 Å) [13]. The materials under study have not been experimentally investigated and therefore, their calculated lattice constants cannot be verified in this study.…”

“…The lattice parameter of 10.14 Å for RbKGeCl 6 is slightly larger than that of K 2 GeCl 6 (9.87 Å) [11] and Rb 2 GeCl 6 (9.71 Å) [13]. Similarly, RbKGeBr 6 demonstrates larger lattice parameter (10.72 Å) than K 2 GeBr 6 (10.49 Å) [11] and Rb 2 GeBr 6 (10.38 Å) [13].…”

“…Recent research has highlighted that, among a large number of possible forms, Ge containing vacancyordered halide double perovskites A 2 GeX 6 (X = Cl, Br, I) have demonstrated promising physical attributes for optoelectronic and thermoelectric applications. For instance, Ali and co-workers [11] conducted first-principles calculations of optoelectronic, thermal, and mechanical properties of K 2 GeCl 6 and K 2 GeBr 6 and observed that these materials are stable and possess the required properties for solar cell applications. The authors suggested the compounds' potential applicability in thermoelectric applications.…”

Study of lead-free vacancy ordered double perovskites Cs2TeX6 (X = Cl, Br, I) for solar cells, and renewable energy

“…The large focus of the research community was prompted by their power conversion efficiency (PCE) that initially approached to 3.8% [7], which was later improved to 6.5% by Park et al [8] in 2011. An unexpected high value of PCE of about 9.7% was obtained by Kim et al [9], however by using a similar approach, the PCE of magnitude 7.6% was achieved by Lee and Snaith et al [10].…”

“…Augmenting the PCE of perovskite solar cells has always been the primary goal of the on-going research, and thus a significant progress in enhancing the PCE over 10% has been made by several groups [8][9][10][11][12]. In their report, Lee and Snaith et al [10] suggested that by replacing TiO 2 (electrical conducting layer) with an insulating layer of Al 2 O 3 could boost the efficiency of around 10.9%. By adopting this suggested approach, a PCE of 15.4% was attained by Liu and Snaith et al [13].…”