Direct Cation Exchange in Monolayer MoS2 via Recombination-Enhanced Migration

Yang, Shi-Ze; Sun, Weiwei; Zhang, Yu-Yang; Gong, Yongji; Oxley, Mark P.; Lupini, Andrew R.; Ajayan, Pulickel M.; Chisholm, Matthew F.; Pantelides, Sokrates T.; Zhou, Wu

doi:10.1103/PhysRevLett.122.106101

Title: Direct Cation Exchange in Monolayer ${MoS}_{2}$ via Recombination-Enhanced Migration

Journal Article · 11 March 2019 · Physical Review Letters

DOI: https://doi.org/10.1103/PhysRevLett.122.106101 · OSTI ID:1502522

Yang, Shi-Ze ^[1]; Sun, Weiwei ^[2]; Zhang, Yu-Yang ^[3]; Gong, Yongji ^[4]; Oxley, Mark P. ^[1]; Lupini, Andrew R. ^[1]; Ajayan, Pulickel M. ^[5]; Chisholm, Matthew F. ^[1]; Pantelides, Sokrates T. ^[3]; Zhou, Wu ^[6]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)
Vanderbilt Univ., Nashville, TN (United States); Chinese Academy of Sciences (CAS), Beijing (China)
Beihang Univ., Beijing (China)
Rice Univ., Houston, TX (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Chinese Academy of Sciences (CAS), Beijing (China)

In addition to their unique optical and electronic properties, two-dimensional materials provide opportunities to directly observe atomic-scale defect dynamics. Here we use scanning transmission electron microscopy to observe substitutional Re impurities in monolayer MoS₂ undergo direct exchanges with neighboring Mo atoms in the lattice. Density-functional-theory calculations find that the energy barrier for direct exchange, a process that has only been studied as a diffusion mechanism in bulk materials, is too large for either thermal activation or energy directly transferred from the electron beam. The presence of multiple sulfur vacancies next to the exchanged Re-Mo pair, as observed by electron microscopy, does not lower the energy barrier sufficiently to account for the observed atomic exchange. Instead, the calculations find that a Re dopant and surrounding sulfur vacancies introduce an ever-changing set of deep levels in the energy gap. We propose that these levels mediate an “explosive” recombination-enhanced migration via multiple electron-hole recombination events. As a proof of concept, we also show that Re-Mo direct exchange can be triggered via controlled creation of sulfur vacancies. The present experimental and theoretical findings lay a fundamental framework towards manipulating single substitutional dopants in two-dimensional materials.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; FG02-09ER46554; AC02-05CH11231

OSTI ID:: 1502522

Alternate ID(s):: OSTI ID: 1546392; OSTI ID: 1597925

Journal Information:: Physical Review Letters, Vol. 122, Issue 10; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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