Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo
Abstract
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.
- Authors:
-
- Columbia Univ., New York, NY (United States)
- Princeton Univ., Princeton, NJ (United States)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1224762
- Alternate Identifier(s):
- OSTI ID: 1223331
- Report Number(s):
- BNL-108468-2015-JA
Journal ID: ISSN 1098-0121; PRBMDO; R&D Project: 16068; KC0403020
- Grant/Contract Number:
- SC00112704; de-sc0012704
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 92; Journal Issue: 16; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Mayers, Matthew Z., Berkelbach, Timothy C., Hybertsen, Mark S., and Reichman, David R. Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.92.161404.
Mayers, Matthew Z., Berkelbach, Timothy C., Hybertsen, Mark S., & Reichman, David R. Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo. United States. https://doi.org/10.1103/PhysRevB.92.161404
Mayers, Matthew Z., Berkelbach, Timothy C., Hybertsen, Mark S., and Reichman, David R. Fri .
"Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo". United States. https://doi.org/10.1103/PhysRevB.92.161404. https://www.osti.gov/servlets/purl/1224762.
@article{osti_1224762,
title = {Binding energies and spatial structures of small carrier complexes in monolayer transition-metal dichalcogenides via diffusion Monte Carlo},
author = {Mayers, Matthew Z. and Berkelbach, Timothy C. and Hybertsen, Mark S. and Reichman, David R.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.92.161404},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 16,
volume = 92,
place = {United States},
year = {Fri Oct 09 00:00:00 EDT 2015},
month = {Fri Oct 09 00:00:00 EDT 2015}
}
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