Pham, K.D. and Hieu, N.V. and Bui, Le.M. and Ershov, I.V. and Hieu, N.N. and Phuc, H.V. and Hoi, B.D. and Phuong, L.T.T. and Duc, Le.M. and Idrees, M. and Amin, B. and Nguyen, C.V. (2019) Strain engineering and electric field tunable electronic properties of Ti2CO2 MXene monolayer. Materials Research Express, 6 (6): 65910. ISSN 20531591
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In this work, we investigate theoretically the structural and electronic properties of the monolayer Ti2CO2 MXene using first-principles calculations. At the ground state, the monolayer Ti2CO2 MXene structure is dynamically stable and is a semiconductor with an indirect band gap of 0.75 eV, which can be controlled by strain engineering and electric field. We find that the indirect band gap of the monolayer Ti2CO2 MXene could be transformed into a direct one. Whereas, a semiconductor-metal transition can be achieved by applying the compressive biaxial strain of -10%. Our results demonstrate that the monolayer Ti2CO2 MXene can be a potential material for designing optical nanodevices with the strain engineering and electric field tunable of the band gap. © 2019 IOP Publishing Ltd.
| Item Type: | Article |
|---|---|
| Divisions: | Faculties > Faculty of Mechanical Engineering |
| Identification Number: | 10.1088/2053-1591/ab0e1e |
| Uncontrolled Keywords: | Calculations; Electric fields; Electronic properties; Energy gap; Ground state; Monolayers; First-principles calculation; Optical nanodevices; Potential materials; Semiconductor-metal transition; Strain engineering; Structural and electronic properties; Ti2CO2 MXene; Tunable electronic properties; Titanium compounds |
| Additional Information: | Language of original document: English. |
| URI: | http://eprints.lqdtu.edu.vn/id/eprint/9370 |
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