Functional Group Effects on the Photoelectronic Properties of MXene (Sc2CT2, T = O, F, OH) and Their Possible Photocatalytic Activities.
Sci Rep
; 7(1): 15095, 2017 11 08.
Article
em En
| MEDLINE
| ID: mdl-29118368
ABSTRACT
In view of the diverse functional groups left on the MXene during the etching process, we computationally investigated the effects of surface-group types on the structural, electronic and optical properties of Sc2CT2 (T = -O, -OH, -F) MXenes. For all geometries of the Sc2CT2 MXenes, the geometry I of Sc2CT2, which has the functional groups locating above the opposite-side Sc atoms, are lowest-energy structure. Accordingly, the energetically favorable Sc2CF2-I, Sc2CO2-I and Sc2C(OH)2-I were selected for further evaluation of the photocatalytic activities. We found that the Sc2CO2-I is metallic, while Sc2CF2-I and Sc2C(OH)2 are semiconductors with visible-light absorptions and promising carrier mobilities. Compared with the Sc2C(OH)2-I, the Sc2CF2-I has not only more suitable band gap (1.91 eV), but also the higher redox capability of photo-activated carriers, which should have better photocatalytic performance.
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MEDLINE
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En
Ano de publicação:
2017
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Article