Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) heterostructures

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) heterostructures

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Electronic and optical properties of C60/Ti2CT2 and C60/Ti3C2T2 (T = F, OH, or O) heterostructures

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

1879-0801

Svazek periodika

228

Číslo periodika v rámci svazku

Sep

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

112364

Kód UT WoS článku

001039938600001

EID výsledku v databázi Scopus

2-s2.0-85165058149