Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo

Mayers, Matthew Z.; Berkelbach, Timothy C.; Hybertsen, Mark S.; Reichman, David R.

doi:10.1103/PhysRevB.92.161404

Title: Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo

Journal Article · Fri Oct 09 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.92.161404· OSTI ID:1224762

Mayers, Matthew Z. ^[1]; Berkelbach, Timothy C. ^[2]; Hybertsen, Mark S. ^[3]; Reichman, David R. ^[1]

Columbia Univ., New York, NY (United States)
Princeton Univ., Princeton, NJ (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Ground-state diffusion Monte Carlo is used to investigate the binding energies and intercarrier radial probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition-metal dichalcogenide materials. We compare these results to approximate variational calculations, as well as to analogous Monte Carlo calculations performed with simplified carrier interaction potentials. Our results highlight the successes and failures of approximate approaches as well as the physical features that determine the stability of small carrier complexes in monolayer transition-metal dichalcogenide materials. In conclusion, we discuss points of agreement and disagreement with recent experiments.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

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

Grant/Contract Number:: SC00112704; de-sc0012704

OSTI ID:: 1224762

Alternate ID(s):: OSTI ID: 1223331

Report Number(s):: BNL-108468-2015-JA; PRBMDO; R&D Project: 16068; KC0403020

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 92, Issue 16; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 78 works

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