Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles

Wu, Feng; Smart, Tyler J.; Xu, Junqing; Ping, Yuan

doi:10.1103/physrevb.100.081407

Title: Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles

Journal Article · Mon Aug 19 00:00:00 EDT 2019 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.100.081407· OSTI ID:1577656

Wu, Feng ^[1]; Smart, Tyler J. ^[1]; Xu, Junqing ^[1];

^[1]

Univ. of California, Santa Cruz, CA (United States)

The identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPEs) requires a deep understanding of the underlying carrier recombination mechanisms. Yet, the dominant mechanism of carrier recombination at defects in 2D materials has not been well understood, and some outstanding questions remain: How do recombination processes at defects differ between 2D and 3D systems? What factors determine defects in 2D materials as excellent SPEs at room temperature? In order to address these questions, we developed first-principles methods to accurately calculate the radiative and nonradiative recombination rates at defects in 2D materials, using h-BN as a prototypical example. In this work, we reveal the carrier recombination mechanism at defects in 2D materials being mostly dominated by defect-defect state recombination in contrast to defect-bulk state recombination in most 3D semiconductors. In particular, we disentangle the nonradiative recombination mechanism into key physical quantities: the zero-phonon line and Huang-Rhys factor. At the end, we identified that strain can effectively tune the electron-phonon coupling at defect centers and drastically change the nonradiative recombination rates. Our theoretical development serves as a general platform for understanding carrier recombination at defects in 2D materials, while providing pathways for engineering of quantum efficiency of SPEs.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Sponsoring Organization:: USDOE Office of Science (SC); National Science Foundation (NSF)

Grant/Contract Number:: AC02-05CH11231; SC0012704; DMR-1760260; DMR-1747426; ACI-1548562

OSTI ID:: 1577656

Alternate ID(s):: OSTI ID: 1558147

Journal Information:: Physical Review. B, Vol. 100, Issue 8; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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