Nabi Muskan, Gupta Dinesh C
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, 474 011, India.
Sci Rep. 2021 Jun 21;11(1):12945. doi: 10.1038/s41598-021-92443-1.
Explorations of stable lead-free perovskites have currently achieved substantial interest to overcome the instability and avoid toxicity related issue faced with the lead-based perovskites. In this study, we have comprehensively studied the stability, nature and origin of electronic, transport and optical properties of inorganic halide double perovskites, which could provide a better understanding of their possible potential applications. The density functional theory is used to investigate the different physical properties of these materials. The stability of these cubic materials is validated by optimizing the structure, tolerance factor, mechanical stability test. The materials are small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used for optoelectronic application purpose. Because of small band gap we have also investigated the variation of various transport parameters with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.
目前，对稳定无铅钙钛矿的探索已引起了广泛关注，以克服基于铅的钙钛矿所面临的不稳定性并避免与之相关的毒性问题。在本研究中，我们全面研究了无机卤化物双钙钛矿的稳定性、电子、输运和光学性质的本质及起源，这有助于更好地理解它们可能的潜在应用。采用密度泛函理论研究这些材料的不同物理性质。通过优化结构、容忍因子和机械稳定性测试，验证了这些立方材料的稳定性。这些材料是具有优异光电性能的小带隙半导体。由于高光学吸收、高电导率和低反射率，它们在光电子应用方面具有巨大潜力。由于带隙小，我们还研究了各种输运参数随化学势的变化。材料的半导体性质导致其热电优值接近1，预示着其在热电技术中的优异应用前景。
