Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F23%3AA2402I66" target="_blank" >RIV/61988987:17310/23:A2402I66 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/5.0140315" target="_blank" >http://dx.doi.org/10.1063/5.0140315</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0140315" target="_blank" >10.1063/5.0140315</a>
Alternative languages
Result language
angličtina
Original language name
Benchmarking fundamental gap of Sc2C(OH)2 MXene by many-body methods
Original language description
Sc2C(OH)2 is a prototypical non-magnetic member of MXenes, a promising transition-metal-based 2D materials family, with a direct band gap. We provide here benchmark of its fundamental gap ∆ obtained from many-body GW and fixed-node diffusion Monte Carlo (FNDMC) methods. Both approaches independently arrive at a similar value of ∆ ∼ 1.3 eV, suggesting validity of both methods. Such a band gap makes Sc2C(OH)2 a 2D semiconductor suitable for optoelectronic applications. Absorbance spectra and the first exciton binding energy (0.63 eV), based on the Bethe-Salpeter equation, are presented as well. The reported results may serve to delineate experimental uncertainties and enable selection of reasonable approximations, like DFT functionals, for use in modeling of related MXene/s.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA21-28709S" target="_blank" >GA21-28709S: MXenes – Materials for Future-Generation Technology Applications</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J CHEM PHYS
ISSN
0021-9606
e-ISSN
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Volume of the periodical
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Issue of the periodical within the volume
158
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
054703-1-054703-9
UT code for WoS article
000932399200001
EID of the result in the Scopus database
2-s2.0-85147723316