Abstract
To improve the efficiency of the perovskite solar cells (PSCs) and enhance their optoelectronic properties, modification of the structure of these devices may help. In this regard, two-dimensional (2D) metal carbides, nitrides, and carbonitrides called MXenes have shown desirable potential and electrochemical properties. We model the incorporation of Ti3C2TX MXene, where TX is the surface-terminating functional group, into the PSC structure using the SCAPS simulator to investigate the role of the hole transport layers in improving the efficiency and understanding the physics beyond. Moreover, variations of key parameters such as the thickness of the involved layers, defect density of the absorber layer, and doping concentrations are considered. Meanwhile, the influence of the interface layer defects on the PSC performance is discussed. Intending to optimized the structure, we proposed several substances for the hole transport layer (HTL). For an optimized device with CuI, CuSCN, Spiro-OMeTAD, and Cu2O HTLs, a power conversion efficiency (PCE) of about 20.60% is achieved.
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