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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%3AN2302CT7" target="_blank" >RIV/61988987:17310/22:N2302CT7 - isvavai.cz</a>

  • Alternative codes found

    RIV/61988987:17310/22:A2302CT7

  • 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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • 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

  • 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