用于太阳能电池应用的无铅双钙钛矿 A2BCl6（A = Rb、Cs；B = Si、Ge、Sn）的电子和光学特性：系统计算研究,Journal of Physical Organic Chemistry

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用于太阳能电池应用的无铅双钙钛矿 A2BCl6（A = Rb、Cs；B = Si、Ge、Sn）的电子和光学特性：系统计算研究
Journal of Physical Organic Chemistry ( IF 1.9 ) Pub Date : 2023-01-29 , DOI: 10.1002/poc.4492
Saloni ₁ , Pancham Kumar ₂ , Pooja Sharma ₁ , Prabhat Ranjan ₃ , Tanmoy Chakraborty ₁

Affiliation

近年来，无铅双钙钛矿材料因其在光伏和光电子器件中的潜在应用而备受关注。在这项工作中，采用密度泛函理论 (DFT) 方法研究了无铅双钙钛矿 A ₂ BCl _{6 （A = Rb、Cs；B = Si、Ge 和 Sn）的电子和光学性质。}结果表明，这些化合物的最高占据分子轨道-最低未占据分子轨道（HOMO-LUMO）能隙在0.524和0.919 eV之间变化，这与之前报道的数据一致。观察到Rb ₂ SiCl ₆的HOMO-LUMO能隙为0.919 eV，其落在最佳能隙范围内，即双钙钛矿材料的0.9至1.6 eV。研究了基于 DFT 的概念描述符——这些化合物的分子硬度、柔软度、电负性、亲电指数和偶极矩。_{观察到A 2} BCl ₆的耐受因子在1.00至1.26的范围内。Rb ₂ SnCl ₆几乎是完美拟合，值为 1.00。Cs ₂ SiCl ₆显示折射率和介电常数的最大值。光学电负性介于 0.178 至 0.246 eV 之间。合适的带隙以及高的折射率和介电常数使得双钙钛矿A ₂ BCl ₆对于太阳能电池和光电器件非常有效。

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Electronic and optical properties of lead-free double perovskites A2BCl6 (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study

In recent years, lead-free double perovskite materials have attracted much attention due to their probable applications in photovoltaic and optoelectronic devices. In this work, the electronic and optical properties of lead-free double perovskites A₂BCl₆ (A = Rb, Cs; B = Si, Ge, and Sn) are studied using density functional theory (DFT) methodology. The result shows that the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO-LUMO) energy gaps of these compounds vary between 0.524 and 0.919 eV, which agrees with the previously reported data. HOMO-LUMO gap for Rb₂SiCl₆ is observed as 0.919 eV, which falls in the optimal energy gap range, that is, 0.9 to 1.6 eV for double perovskite material. Conceptual DFT-based descriptors—molecular hardness, softness, electronegativity, electrophilicity index, and dipole moment of these compounds—are studied. The tolerance factor of A₂BCl₆ is observed in the range of 1.00 to 1.26. Rb₂SnCl₆ is almost a perfect fit with a value of 1.00. Cs₂SiCl₆ shows the maximum value of the refractive index and dielectric constant. Optical electronegativity is found between 0.178 and 0.246 eV. The suitable band gap and high value of the refractive index and dielectric constant make double perovskites A₂BCl₆ effective for solar cells and optoelectronic devices.

更新日期：2023-01-29

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