Inorganic hole-transport layer engineering for high-efficiency Mg2Mn3O8 solar cells: a multiphysics simulation study

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Abstract We carry out a comprehensive numerical investigation to evaluate the influence of various hole transport layers (HTLs) on the performance of FTO/TiO 2 /Mg 2 Mn 3 O 8 /HTL/Ag solar cells. Five HTLs, PEDOT:PSS, P3HT, Spiro-OMeTAD, Cu 2 O, and MoO 3 , were examined through J–V characteristics, impedance spectroscopy, conductance–frequency analysis, C–V profiling, and Mott–Schottky evaluation. The results reveal that the choice of HTL strongly governs the built-in potential, interfacial recombination, and carrier extraction efficiency. P3HT produced the lowest performance due to reduced V bi (0.52 V) and limited conductance, while Spiro-OMeTAD showed intermediate behavior with improved transport and a moderate V bi of 0.67 V. In contrast, Cu 2 O and MoO 3 delivered the highest device efficiencies, achieving PCE values of 27.51 and 27.25%, respectively, supported by large built-in potentials (1.05–1.10 V), high recombination resistance, and strong high-frequency conductance. These findings demonstrate that inorganic HTLs, particularly Cu 2 O and MoO 3 , offer superior interfacial quality and charge-transport properties for Mg 2 Mn 3 O 8 -based solar cells. Graphical abstract

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