SKM 2023 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 45: Functional semiconductors for renewable energy solutions II

HL 45.8: Vortrag

Donnerstag, 30. März 2023, 17:15–17:30, POT 6

First-principles investigation of doped borophene quantum dots as donor materials for solar cell applications — •Rachana Yogi, Vaishali Roondhe, and Alok Shukla — Department of Physics, Indian Institute of Technology Bombay, Mumbai 400076, India

Because of fast-depleting fossil fuel reserves, there is an urgent need for harvesting alternative sources of energy. We present a first-principles atomistic study of borophene quantum dots (BQDs) B35 and B36 for their possible utilization in solar-cells. The pristine-BQDs are doped by C, N, and O atoms, and find that they have bowl-like structures in the ground state. The electronic and optical properties of pristine-BQDs, and doped-BQDs are investigated. The chemical potentials of several of these BQDs are slightly higher than that of popular solar-cell acceptor system PC71BM, they will act as electron donors in a PC71BM-based solar-cell. The calculated values of the open-circuit voltage corresponding to PC71BM and BQD-based device indicate efficient electron injection from the BQDs to PC71BM. O-doped B36-QD and B35-QD have the highest value of short-circuit current density attributed to their reduced HOMO-LUMO gap and high HOMO energy levels as compared to all other considered doped systems further enhancing the photoelectric properties. The power conversion efficiency of doped-BQDs exhibits significant improvement. The efficiency of O-doped B36-QD is maximum due to its high electron injection rate in PC71BM. Present calculations show that adding a foreign atom in BQD makes it a suitable candidate for high-performance solar-cells.