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Broad photoluminescence from large Frank-Condon relaxation dynamics of hole polarons in LiGaO2

Dey, M and Singh, AK (2023) Broad photoluminescence from large Frank-Condon relaxation dynamics of hole polarons in LiGaO2. In: Physical Review B, 108 (4).

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Official URL: https://doi.org/10.1103/PhysRevB.108.L041201


The broad and Stokes-shifted photoluminescence line in ultra-wide-band gap semiconductors has numerous potential applications starting from white light generation, nanoscale optical thermometers to quantum information readout. Here, using density functional theory with an effective U approach and hybrid functional study, we establish the correlation between self-trapped hole polaron relaxation dynamics and broadness in photoluminescence spectra of ultra-wide-band gap oxide Formula Presented. After electron capture, self-trapped hole undergoes large lattice relaxation and gives rise to a broad and strongly Stokes-shifted emission band peaking at 4.17 eV. The donated holes from single acceptor defects form tightly bound states and serve as deep defects. These defects also provide additional stability to bound hole polarons and produce broader luminescence bands, with peaks in the infrared to the visible range of 2.4-4.1 eV. Our findings shed light on the fundamental properties of ultra-wide-band gap semiconductor oxides and provide insights into strategies for tuning luminescence bands for future optoelectronic applications.

Item Type: Journal Article
Publication: Physical Review B
Publisher: American Physical Society
Additional Information: The copyright for this article belongs to the American Physical Society.
Keywords: Defect states; Density functional theory; Lithium compounds; Polarons; Quantum optics; Relaxation processes; Ultra-wideband (UWB); Wide band gap semiconductors, Hole polarons; Luminescence band; Nano scale; Optical thermometer; Photoluminescence lines; Relaxation dynamics; Self-trapped holes; Ultra-wide; White-light generation; Wide-band-gap semiconductor, Photoluminescence
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 29 Nov 2023 09:40
Last Modified: 29 Nov 2023 09:40
URI: https://eprints.iisc.ac.in/id/eprint/82908

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