Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti2C MXene | Zendy

XiaoHong Li | Zendy; Rui-Zhou Zhang | Zendy; HongLing Cui | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti₂C MXene

Author(s) -

XiaoHong Li,

Rui-Zhou Zhang,

HongLing Cui

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c02215

Subject(s) - mxenes , strain (injury) , work function , materials science , band gap , semiconductor , strain engineering , condensed matter physics , optoelectronics , nanotechnology , layer (electronics) , physics , silicon , medicine

Functionalized MXenes have wide applications in the fields of gas sensors, thermoelectric materials, and hydrogen storage. Strain-induced band engineering and the work function (WF) of Ti 2 CO 2 MXene are investigated theoretically. The calculations reveal that Ti 2 CO 2 MXenes are stable because of the negative E coh , and all the strains considered are within the elastic limit. For Ti 2 CO 2 MXene, strain-induced blue shift of the Ti d state results in the transformation from a semiconductor to a metal. At about 4%, Ti 2 CO 2 MXene transforms from an indirect band gap to a direct band gap. The decreased WF induced by the strain improves the power efficiency of Ti 2 CO 2 MXene.

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research