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

Abstract

Inorganic perovskite materials have drawn great attention in the realm of solar technology because of their remarkable structural, electronic, and optical properties. Herein, we investigated strain-modulated electronic and optical properties of Sr3PI3, utilizing first-principles density-functional theory (FP-DFT) in detail. The SOC effect has been included in the computation to provide an accurate estimation of the band structure. At its Г(gamma)-point, the planar Sr3PI3 molecule exhibits a direct bandgap of 1.258eV (PBE). The application of the spin-orbit coupling (SOC) relativistic effect causes the bandgap of Sr3PI3 to decrease to 1.242eV. Under compressive strain, the bandgap of the structure tends to decrease, whereas, under tensile strain, it tends to increase. Due to its band properties, this material exhibits strong absorption capabilities in the visible area, as evidenced by optical parameters including dielectric function, absorption coefficient, and electron loss function. The increase in compressive or tensile strain also causes a red-shift or blue-shift behavior in the photon energy spectrum of the dielectric function and absorption coefficient. Finally, the photovoltaic (PV) performance of novel Sr3PI3 absorber-based cell structures with SnS2 as an Electron Transport Layer (ETL) was systematically investigated at varying layer thicknesses using the SCAPS-1D simulator. The maximum power conversion efficiency (PCE) of 28.15% with JSC of 34.65 mA/cm2, FF of 87.30%, and VOC of 0.92 V was found for the proposed structure. Therefore, the strain-dependent electronic and optical properties of Sr3PI3 studied here would facilitate its future use in the design of photovoltaic cells and optoelectronics.

Boosting efficiency above 28% using effective charge transport layer with Sr3SbI3 based novel inorganic perovskite

“…Thereby the most theoretical literature include study on mostly on A 3 (Sr, Eu) InAs 3 , Ba 3 PI 3 , Ba 3 AsI 3 , and Ba 3 SbI 3 , Sr 3 AsI 3 , Sr 3 AsCl 3 , Sr 3 PI 3 , Ca 3 PI 3 , Ca 3 AsI 3 , exhibiting efficiency of 25–30%. 6,28–33 It is noted that, the octahedra network and high symmetry crystalline structure of prototype A 3 BX 3 could make a high p–s band edge states transition, which is closely linked to high PV performance with environmentally friend, and nontoxic behaviours. Thus, A 3 BX 3 perovskites appears as competitive and potential compound for high efficiency PSC.…”

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

“…The L (ω) peaks evolved between the range of 5.0 and 10.0 eV for cubic structure of Sr 3 SbI 3 perovskite and the calculated electron emission function L (ω) revealed a high value in the range of 8.5 eV. In the visible and infrared parts of the spectrum, the Sr 3 SbI 3 monolayer would work effectively as an optical solar collector with L (ω) peaks smaller than 2.0 eV …”

“…Figure a displays the dielectric function of the novel inorganic perovskite of Sr 3 SbI 3 . The dielectric function is determined by both the components real, ε 1 (ω), and imaginary, ε 2 (ω), and is expressed by the below equation ε ( ω ) = ε 1 ( ω ) + i ε 2 ( ω ) …”

“…The dielectric constant maxima of genuine Sr 3 SbI 3 perovskite have been altered by changing the biaxial strain. On the other hand, the literature also mentions that materials with larger band-gaps typically have peak dielectric constant values that are lower than those with narrower band-gaps. ,,, Moreover, if the photon energy is greater than 4.4 eV, the putative dielectric fraction of the planned system drops to zero. The material exhibits low ε 2 (ω) transparency in the range above 8.0 eV due to its improved optical transparency and reduced optical absorption.…”

“…In the recommended setups, the optical absorption coefficient displays characteristics similar to the imaginary component of the dielectric constant. The compressed material absorbs more visible light than the tensile structure. ,,, On the other hand, the reflectance of the Sr 3 SbI 3 perovskite may also be affected by the incident light’s wavelengths and their angle. Figure b displays the reflectivity of the Sr 3 SbI 3 perovskite material as an indicator of photon power in the ranges of 0–3.7 eV.…”