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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 Sc 2 CT 2  (T = -O, -OH, -F) MXenes. For all geometries of the Sc 2 CT 2  MXenes, the geometry I of Sc 2 CT 2 , which has the functional groups locating above the opposite-side Sc atoms, are lowest-energy structure. Accordingly, the energetically favorable Sc 2 CF 2 -I, Sc 2 CO 2 -I and Sc 2 C(OH) 2 -I were selected for further evaluation of the photocatalytic activities. We found that the Sc 2 CO 2 -I is metallic, while Sc 2 CF 2 -I and Sc 2 C(OH) 2  are semiconductors with visible-light absorptions and promising carrier mobilities. Compared with the Sc 2 C(OH) 2 -I, the Sc 2 CF 2 -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.

Functional Group Effects on the Photoelectronic Properties of MXene (Sc2CT2, T = O, F, OH) and Their Possible Photocatalytic Activities