Optimization of spiro–OMeTAD as the buffer layer for CH3NH3PbI3 perovskite solar cells using SCAPS

IF 4.9 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-10-01 DOI:10.1016/j.jpcs.2025.113250

Anteneh Yesigat , Chernet Amene Geffe , Newayemedhin Abera , Yunxiang Zhang , Qinfang Zhang

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Abstract

Spiro-OMeTAD, a hole transport material (HTM), has garnered significant attention in perovskite solar cell (PSC) research for enhancing the efficiency and stability of methylammonium lead iodide (CH₃NH₃PbI₃) devices. However, perovskite lead contains material that faces challenges such as thermal instability, lead toxicity, limited power conversion efficiency, and obstacles to the commercialization of PSC devices. In this work, we numerically optimized an inverted device structure (Spiro-OMeTAD/methylammonium lead iodide/PCBM/ZnO/ITO) using the solar cell simulation tool via Solar Cell Capacitance Simulator (SCAPS). Here, the Spiro-OMeTAD material functions as the hole transport layer, while the PCBM and zinc oxide (ZnO) form the electron transport bilayer, with the Indium tin oxide (ITO) serving as the transparent conductive electrode. By carefully adjusting the thickness of buffer layer, charge carrier concentration, and parasitic resistance at varying operating temperatures, we achieved an optimized device that offers an efficiency (PCE) of 22.57 %, an open circuit voltage (V_OC) of 1.0838 V, a fill factor (FF) of 82.72 %, and a short circuit current density (J_SC) of 25.174476 mA/cm². These simulation results will assist in fabricating a perovskite device via Spiro-OMeTAD as the buffer layer to reduce the perovskite grain size. Metallic dopants promote the formation of oxidized radical cations. The buffer layer improves hole mobility, conductivity, and overall device stability by protecting against environmental degradation.

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spro - ometad作为CH3NH3PbI3钙钛矿太阳能电池缓冲层的SCAPS优化

Spiro-OMeTAD是一种空穴传输材料（HTM），在钙钛矿太阳能电池（PSC）研究中因提高甲基碘化铅（CH3NH3PbI3）器件的效率和稳定性而受到广泛关注。然而，钙钛矿铅所含的材料面临着热不稳定性、铅毒性、有限的功率转换效率以及PSC器件商业化的障碍等挑战。在这项工作中，我们使用太阳能电池模拟工具通过太阳能电池电容模拟器（SCAPS）对倒置器件结构（Spiro-OMeTAD/甲基碘化铅/PCBM/ZnO/ITO）进行了数值优化。在这里，Spiro-OMeTAD材料作为空穴传输层，而PCBM和氧化锌（ZnO）形成电子传输双层，氧化铟锡（ITO）作为透明导电电极。通过调整缓冲层厚度、电荷载流子浓度和不同工作温度下的寄生电阻，优化后的器件效率（PCE）为22.57%，开路电压（VOC）为1.0838 V，填充系数（FF）为82.72%，短路电流密度（JSC）为25.174476 mA/cm2。这些模拟结果将有助于通过Spiro-OMeTAD作为缓冲层制备钙钛矿器件，以减小钙钛矿晶粒尺寸。金属掺杂剂促进氧化自由基阳离子的形成。缓冲层通过防止环境退化，提高了空穴迁移率、电导率和整体器件稳定性。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.