Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) heterostructures
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00574638" target="_blank" >RIV/68378271:_____/23:00574638 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.commatsci.2023.112364" target="_blank" >https://doi.org/10.1016/j.commatsci.2023.112364</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2023.112364" target="_blank" >10.1016/j.commatsci.2023.112364</a>
Alternative languages
Result language
angličtina
Original language name
Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) heterostructures
Original language description
Here, we have used a set of first-principles calculations to investigate the electronic and optical properties of C60 molecules adsorbed on monolayers of pristine Ti2C and Ti3C2 and functionalized Ti2CT2 and Ti3C2T2 with T = F, OH, or O. The nature of the Schottky or Ohmic contact of C60 on Ti2CT2 and Ti3C2T2 depends mainly on the work function of the monolayer relative to C60. Thus, the heterostructure of C60 on the O (OH) terminated Ti2C and Ti3C2 with ultrahigh (ultralow) work functions yields Ohmic contacts. Except for C60/Ti2CO2 which has an indirect bandgap, all other systems are metallic. Regarding the semiconducting nature of C60, all the constructed heterostructures exhibit good light absorption in the visible region irrespective of being metallic or semiconducting.
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
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
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
Computational Materials Science
ISSN
0927-0256
e-ISSN
1879-0801
Volume of the periodical
228
Issue of the periodical within the volume
Sep
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
112364
UT code for WoS article
001039938600001
EID of the result in the Scopus database
2-s2.0-85165058149