Investigation of the electronic and optical properties of unstrained and strained Ba3PCl3 antiperovskite using GW/BSE calculations

Engineering notes

Engineering notes will be added by the Power for Solar editorial team.

Chinese explanation / 中文解读

中文解读待补充：本站会优先为光伏效率、钙钛矿太阳能电池、储能技术、太阳能热利用、BIPV、并网技术等高价值论文补充中文说明。

Original abstract

Ba3PCl3 is a promising emerging antiperovskite material with potential applications in optoelectronicsand photovoltaics. In this study, we investigate the electronic and optical properties of the Ba3PCl3 usingmany-body approaches, specifically the GW approximation and the Bethe-Salpeter equation (BSE). Usingthe one-shot GW approximation, we observed a direct quasiparticle band gap of 1.99 eV for the unstrainedcrystal. However, when the crystal was subjected to an isotropic compressive strain of up to 3%, whileretaining its direct band gap character, the band gap decreased significantly to 1.59 eV. Optical spectraderived from the Bethe-Salpeter equation reveal pronounced excitonic peaks in the visible light region forboth unstrained and strained structures, with a systematic red shift observed as the compressive strainincreases. In addition, the excitonic binding energy decreases from 110 meV in the unstrained crystal to 50meV at 3% compressive strain, indicating enhanced dielectric screening. Furthermore, we calculated thespectroscopic limited maximum efficiency (SLME) to assess the photovoltaic performance of the crystal.The results indicate a maximum efficiency of approximately 25% for the unstrained crystal, which increasesto approximately 32% under 3% compressive strain at a crystal thickness of ≥ 0.3 µm. This study showsthat strain engineering can effectively tune the electronic structure, optical properties, and photovoltaicefficiency of Ba3PCl3, thereby supporting its viability as a lead-free solar absorber.

Links and sources

• PDF from original source

Comments