Strain-Induced Band Modulation, Work Function, and QTAIM Analysis of Surface O-Functionalized Ti 2 C MXene.

Authors :: Li XH
Zhang RZ
Cui HL
Source :: ACS omega [ACS Omega] 2020 Jul 17; Vol. 5 (29), pp. 18403-18410. Date of Electronic Publication: 2020 Jul 17 (Print Publication: 2020).
Publication Year :: 2020
Abstract: 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 <subscript>2</subscript> CO <subscript>2</subscript> MXene are investigated theoretically. The calculations reveal that Ti <subscript>2</subscript> CO <subscript>2</subscript> MXenes are stable because of the negative E <subscript>coh</subscript> , and all the strains considered are within the elastic limit. For Ti <subscript>2</subscript> CO <subscript>2</subscript> MXene, strain-induced blue shift of the Ti d state results in the transformation from a semiconductor to a metal. At about 4%, Ti <subscript>2</subscript> CO <subscript>2</subscript> 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 <subscript>2</subscript> CO <subscript>2</subscript> MXene.<br />Competing Interests: The authors declare no competing financial interest.<br /> (Copyright © 2020 American Chemical Society.)

Full Text Access

Tools