Intriguing electronic and optical properties of M<sub>2</sub>CX<sub>2</sub> (M = Mo, W; X = O, F) MXenes and their van der Waals heterostructures

Author(s)
S. A. Khan, Gul Rehman, Iftikhar Ahmad, M. Maqbool, Cesare Franchini, B. Amin
Abstract

M2CX2 (M = Mo, W; X = O,F) MXenes and their van der Waals heterostructures are investigated by first-principle calculations. Phonon spectrum has shown that Mo2CO2/W2CO2 and Mo2CF2/W2CO2 heterostructures and corresponding monolayers are dynamically stable. W2CO2 exhibits the properties of topological insulator and Mo2CO2 is narrow band gap semiconductor, while Mo(W)(2)CF2 are metals. Mo2CO2/W2CO2 heterostructure indicates a possible topological feature similar to corresponding monolayers and reveals type-II band alignment. Mo2CF2/W2CO2 heterostructure generating n-type Schottky contact with 0.139 eV barrier height. Large absorption in the visible region is observed for Mo2CO2 and blue shift is noticed for W2CO2 and W2CO2/Mo(2)CO(2)heterostructure, especially the part contributed by Mo2COD2.

Organisation(s)
Computational Materials Physics
External organisation(s)
Hazara University, University of Malakand (UOM), Universität Wien, Abbottabad University of Science and Technology, University of Alabama at Birmingham
Journal
Chemical Physics Letters
Volume
731
No. of pages
6
ISSN
0009-2614
DOI
https://doi.org/10.1016/j.cplett.2019.136614
Publication date
09-2019
Peer reviewed
Yes
Austrian Fields of Science 2012
Materials physics
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/intriguing-electronic-and-optical-properties-of-m2cx2-m--mo-w-x--o-f-mxenes-and-their-van-der-waals-heterostructures(a35d35b3-92f4-4654-a5a8-771397f2a740).html