Role of chalcogen vacancies and hydrogen in the optical and electrical properties of bulk transition-metal dichalcogenides

Khalid, Shoaib; Janotti, Anderson; Medasani, Bharat

doi:10.1088/2053-1583/ad4720

Title: Role of chalcogen vacancies and hydrogen in the optical and electrical properties of bulk transition-metal dichalcogenides

Journal Article · 23 May 2024 · 2D Materials

DOI: https://doi.org/10.1088/2053-1583/ad4720 · OSTI ID:2361179

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Abstract Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has been quite challenging with controversial conclusions despite the extensive literature in the past decade. Using first-principles calculations, we revisit the role of chalcogen vacancies and hydrogen impurity in bulk TMDs, reporting formation energies and thermodynamic and optical transition levels. We show that the S vacancy can explain recently observed cathodoluminescence spectra of MoS ₂ flakes and predict similar optical levels in the other TMDs. In the case of the H impurity, we find it more stable sitting on an interstitial site in the Mo plane, acting as a shallow donor, and possibly explaining the often observed n-type conductivity in some TMDs. We also predict the frequencies of the local vibration modes for the H impurity, aiding its identification through Raman or infrared spectroscopy.

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Sponsoring Organization:: USDOE

OSTI ID:: 2361179

Alternate ID(s):: OSTI ID: 2376989

Journal Information:: 2D Materials, Journal Name: 2D Materials Journal Issue: 3 Vol. 11; ISSN 2053-1583

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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