Rahane Ganesh K, Singh Balpartap, Roy Anurag, Saykar Nilesh G, Mandal Animesh, Afria Dikshant, Jadhav Yogesh A, Mali Sawanta S, Dzade Nelson Y, Rondiya Sachin R
Department of Materials Engineering, Indian Institute of Science, Bangalore 560012, India.
Environment and Sustainability Institute, University of Exeter, Penryn Campus, Cornwall TR10 9FE, U.K.
Langmuir. 2024 Oct 29;40(43):22526-22539. doi: 10.1021/acs.langmuir.4c01261. Epub 2024 Oct 15.
The efficiency of mesoporous perovskite solar cells (mp-PSCs) is significantly influenced by favorable charge transport properties across their various interfaces. The interfaces involving compact-TiO, mesoporous electron transport layer (ETL), and perovskite layer are particularly vital for high-performing devices. Our study presents a combined experimental and computational approach, specifically employing density functional theory, to explore the impact of mesoporous-ETL/perovskite interface properties on carrier transport. These properties are examined in relation to the phases and morphologies of the mesoporous layer. Different phases of TiO, including anatase, rutile, and brookite, and various morphologies such as nanocubes, nanorods, and disks/clusters, were synthesized using a simple hydrothermal synthesis route. They constitute the mesoporous layer, and CsFAMAPbIBr is used as the perovskite absorber in mp-PSCs. The performance of the resulting mesoporous-TiO (mp-TiO) device was investigated in relation to the different phases and morphologies of mp-TiO. The mp-PSCs with the anatase phase as the mesoporous ETL exhibited the highest device parameters, including power conversion efficiency of 19.15%, short-circuit current density of 22.55 mA/cm, fill factor of 76.50%, and open-circuit voltage of 1.11 V. The superior performance of the anatase structure is attributed to its promising band edge alignment, which results from a small negative conduction band offset compared to other phases, thereby enhancing carrier transport. This study underscores the potential of interface optimization to improve device performance. By investigating the device performance across different phases and morphologies of the mp-TiO layer, we can pave the way for the design of next-generation energy devices.
介孔钙钛矿太阳能电池（mp-PSCs）的效率受到其各个界面良好电荷传输特性的显著影响。涉及致密TiO、介孔电子传输层（ETL）和钙钛矿层的界面对于高性能器件尤为重要。我们的研究提出了一种结合实验和计算的方法，具体采用密度泛函理论，以探索介孔-ETL/钙钛矿界面性质对载流子传输的影响。这些性质与介孔层的相和形态相关进行研究。使用简单的水热合成路线合成了TiO的不同相，包括锐钛矿、金红石和板钛矿，以及各种形态，如纳米立方体、纳米棒和盘状/簇状。它们构成介孔层，CsFAMAPbIBr用作mp-PSCs中的钙钛矿吸收剂。研究了所得介孔TiO（mp-TiO）器件的性能与mp-TiO不同相和形态的关系。以锐钛矿相作为介孔ETL的mp-PSCs表现出最高的器件参数，包括功率转换效率为19.15%、短路电流密度为22.55 mA/cm²、填充因子为76.50%和开路电压为1.11 V。锐钛矿结构的优异性能归因于其有前景的能带边缘排列，这是由于与其他相相比具有较小的负导带偏移，从而增强了载流子传输。本研究强调了界面优化对提高器件性能的潜力。通过研究mp-TiO层不同相和形态下的器件性能，我们可以为下一代能量器件的设计铺平道路。
