Shah Ibrar Ali, Imran Muhammad, Hussain Fayyaz, Rasheed Umbreen, Alam Manawwer, Ali Syed Mansoor, Wahab Rizwan, Khalil R M A, Ehsan Muhammad Fahad, Shoaib Muhammad
Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100, Pakistan.
Department of Physics, Govt. College University Faisalabad, Faisalabad, 38000, Pakistan.
J Mol Model. 2024 Aug 6;30(9):299. doi: 10.1007/s00894-024-06092-y.
Novel optoelectronic and thermoelectric properties with broad compositional range, non-toxic nature and structural stability make halide-based double perovskites fascinating for flexible optoelectronic devices. In this work, the structural electronic, optical and transport properties of RbTlSbX (X = Cl, Br, I) were studied using density functional theory for optoelectronic devices. The elastic analysis demonstrates ductile nature, mechanical stability, anisotropic behaviour and feasibility for flexible optoelectronic devices. The band structure study using Tran-Blaha-modified Becke-Johnson (TB-mBJ) potential shows that all studied materials have direct bandgap. In addition, the bandgap of RbTlSbCl is more appropriate for optoelectronic devices. The small loss and maximum absorption in visible regions make these materials prime candidates for optoelectronic devices. The transport features indicate that all the studied double perovskites reflect p-type semiconducting behaviour as highlighted by positive Seebeck coefficient values. Furthermore, the high power factor values of RbTlSbX (X = Cl, Br, I) double perovskites make them suitable for thermoelectric device applications at high temperatures. Based on electronic optical and thermoelectric properties RbTlSbCl is the best candidate for flexible optoelectronic devices.
In this paper, structural optimization of RbTlSbX (X = Cl, Br, I) double perovskites was conducted utilizing the Wien2k software based on first principle calculations with Perdew-Burke-Ernzerhof's generalized-gradient approximation (PBE-sol approximation). The TB-mBJ potential was employed to compute the accurate band gap of studied materials. The thermoelectric properties are evaluated with BoltzTraP code, showing a predominance of P-type charge carriers in all studied perovskites. This methodological strategy verifies the material's remarkable stability and optical properties and offers a solid framework for examining its potential in optoelectronic devices.
具有广泛成分范围、无毒性质和结构稳定性的新型光电和热电特性，使卤化物基双钙钛矿对于柔性光电器件极具吸引力。在这项工作中，使用密度泛函理论研究了用于光电器件的RbTlSbX（X = Cl、Br、I）的结构、电子、光学和输运性质。弹性分析表明其具有延展性、机械稳定性、各向异性行为以及用于柔性光电器件的可行性。使用Tran-Blaha修正的Becke-Johnson（TB-mBJ）势进行的能带结构研究表明，所有研究的材料都具有直接带隙。此外，RbTlSbCl的带隙更适合光电器件。在可见光区域的小损耗和最大吸收使这些材料成为光电器件的主要候选材料。输运特性表明所有研究的双钙钛矿都表现出p型半导体行为，正塞贝克系数值突出了这一点。此外，RbTlSbX（X = Cl、Br、I）双钙钛矿的高功率因子值使其适用于高温热电器件应用。基于电子、光学和热电性质，RbTlSbCl是柔性光电器件的最佳候选材料。
本文基于第一性原理计算，利用Wien2k软件并采用Perdew-Burke-Ernzerhof的广义梯度近似（PBE-sol近似）对RbTlSbX（X = Cl、Br、I）双钙钛矿进行了结构优化。采用TB-mBJ势来计算所研究材料的精确带隙。热电性质用BoltzTraP代码进行评估，结果表明在所有研究的钙钛矿中P型电荷载流子占主导。这种方法策略验证了材料卓越的稳定性和光学性质，并为研究其在光电器件中的潜力提供了坚实框架。
