The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2
Open accessAbstract
We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS${}_{2}$ using a supercell approach. As the separation between the periodically repeated layers is increased, the dielectric function of the layer develops a strong $q$ dependence around $q=0$. This implies that denser $k$-point grids are required to converge the band gap and exciton binding energies when large supercells are used. In the limit of infinite layer separation, here obtained using a truncated Coulomb interaction, a $45\ifmmode\times\else\texttimes\fi{}45$ $k$-point grid is needed to converge the ${G}_{0}{W}_{0}$ band gap and exciton energy to within 0.1 eV. We provide an extensive comparison with previous studies and explain agreement and variations in the results. It is demonstrated that too coarse $k$-point sampling and the interactions between the repeated layers have opposite effects on the band gap and exciton energy, leading to a fortuitous error cancellation in the previously published results.
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Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N., & Strano, M. S. (2012) · Nature Nanotechnology · doi:10.1038/nnano.2012.193 · Cited by 16,374
Identification of Active Edge Sites for Electrochemical H 2 Evolution from MoS 2 Nanocatalysts
Jaramillo, T. F., Jørgensen, K. P., Bonde, J., Nielsen, J. H., Horch, S., & Chorkendorff, I. (2007) · Science · doi:10.1126/science.1141483 · Cited by 6,100
Zong, X., Yan, H., Wu, G., Ma, G., Wen, F., Wang, L., & Li, C. (2008) · Journal of the American Chemical Society · doi:10.1021/ja8007825 · Cited by 1,884
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Tightly Bound Excitons in MonolayerWSe2
He, K., Kumar, N., Zhao, L., Wang, Z., Mak, K. F., Zhao, H., & Shan, J. (2014) · Physical Review Letters · doi:10.1103/physrevlett.113.026803 · Cited by 1,243
Laturia, A., Van de Put, M. L., & Vandenberghe, W. G. (2018) · npj 2D Materials and Applications · doi:10.1038/s41699-018-0050-x · Cited by 963
Liu, G.-B., Xiao, D., Yao, Y., Xu, X., & Yao, W. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00301b · Cited by 698
Wang, G., Marie, X., Gerber, I., Amand, T., Lagarde, D., Bouet, L., Vidal, M., Balocchi, A., & Urbaszek, B. (2015) · Physical Review Letters · doi:10.1103/physrevlett.114.097403 · Cited by 640
Metadata
- Authors
- Hüser, F., Olsen, T., & Thygesen, K. S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2013-12-26
- Volume
- 88
- Issue
- 24
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2021616851
- Cited by
- 292
- References
- 3
- FWCI
- 8.73
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Hüser, F., Olsen, T., & Thygesen, K. S. (2013). How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2. Physical Review B. https://doi.org/10.1103/physrevb.88.245309
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