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Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides
Open accessAbstract
Abstract We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition-metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with spin–orbit coupling are calculated in the G0W0 approximation, and comparison is made with different density functional theory descriptions. Pitfalls related to the convergence of GW calculations for two-dimensional (2D) materials are discussed together with possible solutions. The monolayer band edge positions relative to vacuum are used to estimate the band alignment at various heterostructure interfaces. The sensitivity of the band structures to the in-plane lattice constant is analyzed and rationalized in terms of the electronic structure. Finally, the q-dependent dielectric functions and effective electron and hole masses are obtained from the QP band structure and used as input to a 2D hydrogenic model to estimate exciton binding energies. Throughout the paper we focus on trends and correlations in the electronic structure rather than detailed analysis of specific materials. All the computed data is available in an open database.
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Generalized Gradient Approximation Made Simple
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Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
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Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution
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Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
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Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I. E., Cepellotti, A., Pizzi, G., et al. (2018) · Nature Nanotechnology · doi:10.1038/s41565-017-0035-5 · Cited by 1,863
Bifunctional Electrocatalysts for Overall and Hybrid Water Splitting
Quan, L., Jiang, H., Mei, G., Sun, Y., & You, B. (2024) · Chemical Reviews · doi:10.1021/acs.chemrev.3c00332 · Cited by 874
Wygant, B. R., Kawashima, K., & Mullins, C. B. (2018) · ACS Energy Letters · doi:10.1021/acsenergylett.8b01774 · Cited by 435
Samadi, M., Sarikhani, N., Zirak, M., Zhang, H., Zhang, H.-L., & Moshfegh, A. Z. (2018) · Nanoscale Horizons · doi:10.1039/c7nh00137a · Cited by 408
van der Waals Metallic Transition Metal Dichalcogenides
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Metadata
- Authors
- Rasmussen, F. A., & Thygesen, K. S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-06-02
- Volume
- 119
- Issue
- 23
- Pages
- 13169-13183
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2079689884
- Cited by
- 1,172
- References
- 6
- FWCI
- 32.91
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Rasmussen, F. A., & Thygesen, K. S. (2015). Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides. The Journal of Physical Chemistry C. https://doi.org/10.1021/acs.jpcc.5b02950
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