Investigation of a novel inorganic cubic perovskite Ca₃PI₃ with unique strain‐driven optical, electronic, and mechanical properties

Abstract

The remarkable structural, optical, and electronic characteristics of inorganic perovskite materials have generated significant enthusiasm within the field of solar technology. The material Ca3PI3 belongs to the same category as inorganic metal halide perovskites. This research utilized the first‐principles density functional theory (FP‐DFT) to examine how the optical and electronic characteristics of Ca3PI3 are impacted by strain. To accurately determine the band arrangement, we incorporated the relativistic spin‐orbit coupling (SOC) effect into our calculations. The planar Ca3PI3 molecule has a direct bandgap of 1.582 eV (PBE) at its Г(gamma)‐point, but while the relativistic SOC effect is included, the bandgap decreases to 1.329 eV. Under compressive strain, the bandgap of all structures decreases, whereas under tensile strain, it increases. The optical characteristics of Ca3PI3, including the dielectric function, absorption coefficient, and electron loss function, indicate its strong absorption capabilities in the visible range, driven by its band properties. Besides, the photon energy spectrum displays a red‐shift (blue‐shift) in the absorption coefficient and dielectric function with increasing amounts of compressive (tensile) strain. Therefore, the study of the strain‐induced optical and electronic characteristics of Ca3PI3 bears valuable implications for its potential use in the design of solar cells and optoelectronic devices.

Improving the Efficiency of a New Perovskite Solar Cell Based on Sr3SbI3 by Optimizing the Hole Transport Layer

“…It suggests that the primary form of bond between Sb and Sr is a covalent bond. Furthermore, in the instance of Sr 3 SbI 3 , Sr and Sb transferred their electron charge to I (Figure b); this outcome of the DFT study is consistent with previous analyses. ,− However***, optoelectronics and PV devices can help from semiconductor materials’ optical properties, which include absorption coefficients, electron loss functions, dielectric functions, and reflectivities.…”

“…Perovskite materials have advanced significantly in photovoltaics (PV), offering expected replacements for high-efficiency solar cell technology. − Specifically, inorganic perovskites have drawn considerable attention because of their distinctive and fascinating structural, electrical, and optical features. Several A 3 MX 3 group perovskites have recently come forward as standout candidates among these materials, − while hybrid organic–inorganic perovskite solar cells (PSCs) show greatly enhanced PV performance with low trap density, high optical absorption, high charge-carrier mobility, low exciton binding energy, and prolonged charge-carrier lifespan. ,,− However, the most significant issues with the widespread commercial applications of organic cations are their volatility and thermal instability. , Inorganic Sr 3 SbI 3 perovskites appeared as potential absorbers with tunable band gap (1.31 eV), outstanding compositional stability, and heat stability to be employed in developing high-performance advance tandem PSCs. , Over the past several years, PSCs have attracted a lot of attention due to their power conversion efficiency (PCE), which was 2.9% in the beginning stages but is now above 19%. , So far, the unstable black phases of Sr 3 SbI 3 quickly transform into the nonperovskite yellow δ-phase, even at room temperature. − Therefore, different strategies such as doping, grain-size reduction, changing the tolerance factor, or surface energy are utilized to stabilize Sr 3 SbI 3 in the black phase. Additionally, the doping method, which involves adding the proper element ions to Sr 3 SbI 3 , is widely used to stabilize the black phase.…”

Exploring the impact of strain on the electronic and optical properties of inorganic novel cubic perovskite Sr3PI3

“…Sr 3 PI 3 is a material that belongs to the family of A 3 MX 3 (where A = Mg 2+ /Ca 2+ /Sr 2+ /Ba 2+ , M = N 3− /P 3− /As 3− /Sb 3− , X = F − /Cl − /Br − /I − ). Like the cubic halide perovskite, it possesses a high symmetry structure with the Pm-3m (no.221) space group [19][20][21][22][23][24]. In this material, photovoltaic applications generate band-edge state transitions that are allowed by parity [25].…”

Impact of A-Cations Modified on the Structural, Electronic, Optical, Mechanical, and Solar Cell Performance of Inorganic Novel A3NCl3 (A = Ba, Sr, and Ca) Perovskites

“…Figure shows the structure of the unit cell consisting of seven atoms. The Ba/Sr/Ca atoms are located at 3c (0.5, 0, 0.5) sites, N atoms at 1b (0.5, 0.5, 0.5) sites, and Cl atoms at 3d (0, 0.5, 0) sites. − To evaluate the optical, structural, as well as electronic properties of cubic A 3 NCl 3 materials, similar to the perovskites, the PBE method was employed to compute the lattice constant “ a 0 ” (measured in Å) and other structural attributes. The absolute energy was computed in relation to the lattice parameter, leading to the identification of the most suitable lattice constant for A 3 NCl 3 that achieved an optimal balance.…”