Nair Shruthi, Deshpande Mrinalini, Shah Vaishali, Ghaisas Subhash, Jadkar Sandesh
Department of Physics, Savitribai Phule Pune University, Pune 411 007, India.
J Phys Condens Matter. 2019 Nov 6;31(44):445902. doi: 10.1088/1361-648X/ab32a5. Epub 2019 Aug 7.
The recent development of halide double perovskites AB'B"X with favorable band gaps have provided a new search direction for stable Pb-free perovskite solar cells. Here, we propose a new lead free double perovskite CsTlBiI as a potential candidate for perovskite solar cell absorber. We probe the structural, electronic and optical properties of this material through density functional theory calculations. Our calculations on this material show that CsTlBiI adopt cubic double perovskite structure with space group Fm-3m. Using PBE exchange-correlation functional we obtain direct band gap of about 1.37 eV at the centre of Brillouin zone. The direct band gap and strong optical absorption of this material in the visible energy range of solar spectrum implies that CsTlBiI can be a potential candidate for perovskite based solar cell. Our fundamental calculations on this material would open up further possibility of experimental studies on TlBi based perovskite.
具有良好带隙的卤化物双钙钛矿AB'B"X的最新进展为稳定的无铅钙钛矿太阳能电池提供了新的研究方向。在此，我们提出一种新型无铅双钙钛矿CsTlBiI作为钙钛矿太阳能电池吸收体的潜在候选材料。我们通过密度泛函理论计算探究了该材料的结构、电子和光学性质。我们对这种材料的计算表明，CsTlBiI采用立方双钙钛矿结构，空间群为Fm-3m。使用PBE交换关联泛函，我们在布里渊区中心获得了约1.37 eV的直接带隙。这种材料在太阳光谱可见能量范围内的直接带隙和强光学吸收表明，CsTlBiI可以成为基于钙钛矿的太阳能电池的潜在候选材料。我们对这种材料的基础计算将为基于铊铋的钙钛矿的实验研究开辟进一步的可能性。
