Optical gaps and excitons in semiconducting transition metal carbides (MXenes)
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F22%3AA2302CT7" target="_blank" >RIV/61988987:17310/22:A2302CT7 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1039/D2TC00246A" target="_blank" >http://dx.doi.org/10.1039/D2TC00246A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/D2TC00246A" target="_blank" >10.1039/D2TC00246A</a>
Alternative languages
Result language
angličtina
Original language name
Optical gaps and excitons in semiconducting transition metal carbides (MXenes)
Original language description
We use time-dependent density functional theory together with the HSE06 hybrid functional to investigate the optical and excitonic properties of two-dimensional transition metal carbides, MXenes. We determine reliable optical gaps, optical absorbance spectra, and exciton features for a set of eight semiconducting MXenes. The optical gaps of Sc2CF2, Cr2CF2, Cr2C(OH)2, and anti-ferromagnetic Mn2CO2 (1.9 - 2.3 eV) lie in the energy region of visible (VIS) light. Sc2C(OH)2, Ti2C, Ti2CO2, and ferromagnetic Mn2CO2 with smaller optical gaps (0.4 - 1.2 eV) well absorb solar radiation, including VIS light. Moreover, Ti2C and ferromagnetic Mn2CO2 show high monolayer absorbance of 10 - 20% in the 1 - 3 eV energy range. Finally, we analyse the excitons in MXenes and find that the first bright excitons of Sc- and Ti-based MXenes are strongly localized in k-space while the corresponding excitons of Cr- and Mn-based systems are delocalized.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
J. Mater. Chem. C
ISSN
2050-7526
e-ISSN
2050-7534
Volume of the periodical
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Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
3919-3928
UT code for WoS article
000758258000001
EID of the result in the Scopus database
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