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Rashba Splitting in Two Dimensional Hybrid Perovskite Materials for High Efficient Solar and Heat Energy Harvesting.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-08-24 , DOI: 10.1021/acs.jpclett.0c01858 Hardik L Kagdada 1 , Sanjeev K Gupta 2 , Satyaprakash Sahoo 3, 4 , Dheeraj K Singh 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-08-24 , DOI: 10.1021/acs.jpclett.0c01858 Hardik L Kagdada 1 , Sanjeev K Gupta 2 , Satyaprakash Sahoo 3, 4 , Dheeraj K Singh 1
Affiliation
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The physical properties of two-dimensional (2D) lead halide based hybrid perovskites are quite exciting and challenging. Further, the role of organic cations in 2D perovskites is still in a debate. We investigated layered (CH3(CH2)3NH3)2(CH3NH3)Pb2I7 2D Ruddlesden–Popper (2DRP) phase (M1) and 2D derivative of CH3NH3PbI3 (M2) using density functional theory. The spin orbit coupling mediates the significantly large Rashba splitting energy of 328.5 meV for M2, which is higher than earlier 2D hybrid perovskites. At the picosecond time scale, the dynamical Rashba effect was observed due to organic and inorganic cation dynamics. Two step absorption suggests an indirect optical gap of 2.38 and 2.15 eV for M1 and M2, respectively and solar performance depicts excellent power conversion efficiency of 14.92% and 19.75% for M1 and M2, respectively. For the first time, we explored the thermoelectric properties of 2D hybrid perovskites and perceived high power factor for p-type doping in M2. Our findings suggest that these novel 2D perovskites have the potential to be used in solar and heat energy harvesting.
中文翻译：
Rashba分解为二维混合钙钛矿材料，以高效地收集太阳能和热能。
二维（2D）卤化铅基杂化钙钛矿的物理性质非常令人振奋和具有挑战性。此外，有机阳离子在二维钙钛矿中的作用仍在争论中。我们研究了层状（CH 3（CH 2）3 NH 3）2（CH 3 NH 3）Pb 2 I 7 2D Ruddlesden-Popper（2DRP）相（M1）和CH 3 NH 3 PbI 3的2D衍生物（M2）使用密度泛函理论。自旋轨道耦合为M2介导了非常大的Rashba分裂能，为328.5 meV，这比早期的2D混合钙钛矿要高。在皮秒级时，由于有机和无机阳离子的动力学，观察到了动态的拉什巴效应。两步吸收表明，M1和M2的间接光学间隙分别为2.38和2.15 eV，太阳能性能表明M1和M2的出色功率转换效率分别为14.92％和19.75％。首次，我们探索了二维杂化钙钛矿的热电性能，并发现了M2中p型掺杂的高功率因数。我们的发现表明，这些新颖的2D钙钛矿具有在太阳能和热能收集中的潜力。
更新日期：2020-09-18
中文翻译：
Rashba分解为二维混合钙钛矿材料，以高效地收集太阳能和热能。
二维（2D）卤化铅基杂化钙钛矿的物理性质非常令人振奋和具有挑战性。此外，有机阳离子在二维钙钛矿中的作用仍在争论中。我们研究了层状（CH 3（CH 2）3 NH 3）2（CH 3 NH 3）Pb 2 I 7 2D Ruddlesden-Popper（2DRP）相（M1）和CH 3 NH 3 PbI 3的2D衍生物（M2）使用密度泛函理论。自旋轨道耦合为M2介导了非常大的Rashba分裂能，为328.5 meV，这比早期的2D混合钙钛矿要高。在皮秒级时，由于有机和无机阳离子的动力学，观察到了动态的拉什巴效应。两步吸收表明，M1和M2的间接光学间隙分别为2.38和2.15 eV，太阳能性能表明M1和M2的出色功率转换效率分别为14.92％和19.75％。首次，我们探索了二维杂化钙钛矿的热电性能，并发现了M2中p型掺杂的高功率因数。我们的发现表明，这些新颖的2D钙钛矿具有在太阳能和热能收集中的潜力。
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