Enhanced ductility and optoelectronic properties of environment-friendly CsGeCl3 under pressure

Abstract

Eco-friendly inorganic halide perovskite materials with numerous structural configurations and compositions are now in the leading place of researcher’s attention for outstanding photovoltaic and optoelectronic performance. In the present approach, density functional theory calculations have been performed to explore the structural, mechanical, electronic, and optical properties of perovskite-type CsGeCl3 under various hydrostatic pressures, up to 10 GPa. The result shows that the optical absorption and conductivity are directed toward the low-energy region (red shift) remarkably with increasing pressure. The analysis of mechanical properties certifies that CsGeCl3 has ductile entity and the ductile manner has increasing affinity with applied pressure. The decreasing affinity of the bandgap is also perceived with applied pressure, which notifies that the performance of the optoelectronic device can be tuned and developed under pressure.

Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT

“…The absorption coefficient ( α ) is a critical measure for determining a material's ability to absorb light energy and gives essential information on solar energy conversion efficiency. 48 Fig. 7(a) shows the variation of α of KCaCl 3 as a function of photon energy under pressure up to 120 GPa.…”

Structural, elastic and optoelectronic properties of inorganic cubic FrBX3 (B = Ge, Sn; X = Cl, Br, I) perovskite: the density functional theory approach

“…The extracted results for the Fr-based series are in line with the results found in literature for such ABX 3 lead-free perovskite materials. 24,25,28,[32][33][34]36,56 Generally, approximately 43% of the solar spectrum is covered by visible light, whereas only 4% of solar energy contribution comes from the ultraviolet light. Therefore, to take advantage of the visible light energy solar spectrum for photovoltaic conversion, intrinsic FrGeX 3 exhibits more suitability than FrSnX 3 from the application point of view.…”

“…However, by incorporating another halide ion in the X site and/or a metal in the B-site with FrGeI 3 following the solid solution or doping methods as well as other methods introduced in DFT literature, lm formation may be improved by reducing the brittleness of the materials. 25,[29][30][31][32][33][34][56][57][58][59] However, as a test calculation we have performed the solar cell device simulation using SCAPS 1D simulation soware for the FrGeI 3 . In this simulation the absorption prole of the perovskite FrGeI 3 is used which was extracted from the DFT simulation, and for HTL we have used CZTSe where TiO 2 is used for ETL materials.…”

“…26 Recent advancements of lead-free metal halide perovskites for photovoltaic applications as well as modulation in energy band gaps along with optoelectronic and elastic properties following different mechanisms (i.e., meal doping in B-site, hetero-valent substitution, pressure induce method) have been reported in the literature. [27][28][29][30][31][32][33][34][35][36] However, no investigations are found yet in the literature on the lead-free perovskite compounds with considering Fr in the A-site for such ABX 3 series where (B ¼ Ge, Sn; X ¼ Cl, Br, I) due to its low natural abundance. FrBX 3 (B ¼ Ge, Sn; X ¼ Cl, Br, I) perovskite may be a gateway to understand the behavior of perovskite containing heavy radioactive element in A-site.…”

Tuning band gap and enhancing optical functions of AGeF3 (A = K, Rb) under pressure for improved optoelectronic applications

“…Identical behavior can be detected in halide perovskites as well. In recent works, inorganic halide perovskites, such as KCaCl 3 39 , CsGeI 3 30 , RbYbF 3 40 , and CsGeI 3 41 have shown reduction in band gap under hydrostatic pressure, resulting an improvement of conductivity. In addition, the application of pressure can remarkably develop the optical parameters of halide perovskites, enhancing the functionality in optoelectronic fields.…”