Bandgap analysis and carrier localization in cation-disordered ZnGeN2

Cordell, Jacob J.; Tucker, Garritt J.; Tamboli, Adele; Lany, Stephan

doi:10.1063/5.0077632

Title: Bandgap analysis and carrier localization in cation-disordered ZnGeN₂

Journal Article · 17 January 2022 · APL Materials

DOI: https://doi.org/10.1063/5.0077632 · OSTI ID:1845673

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Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Colorado School of Mines, Golden, CO (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

The bandgap of ZnGeN₂ changes with the degree of cation site disorder and is sought in light emitting diodes for emission at green to amber wavelengths. By combining the perspectives of carrier localization and defect states, we analyze the impact of different degrees of disorder on electronic properties in ZnGeN₂, addressing a gap in current studies, which largely focus on dilute or fully disordered systems. The present study demonstrates changes in the density of states and localization of carriers in ZnGeN₂ calculated using bandgap-corrected density functional theory and hybrid calculations on partially disordered supercells generated using the Monte Carlo method. We use localization and density of states to discuss the ill-defined nature of a bandgap in a disordered material and identify site disorder and its impact on the structure as a mechanism controlling electronic properties and potential device performance. Decreasing the order parameter results in a large reduction of the bandgap. The reduction in bandgap is due, in part, to isolated, localized states that form above the valence band continuum associated with nitrogen coordinated by more zinc than germanium. The prevalence of defect states in all but the perfectly ordered structure creates challenges for incorporating disordered ZnGeN₂ into optical devices, but the localization associated with these defects provides insight into the mechanisms of electron/hole recombination in the material.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Building Technologies Office

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1845673

Report Number(s):: NREL/JA-5K00-80788; MainId:78566; UUID:64728b68-6c69-444e-854c-e21e0953c352; MainAdminID:63487

Journal Information:: APL Materials, Journal Name: APL Materials Journal Issue: 1 Vol. 10; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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