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- W918933238 abstract "MXenes are a set of two-dimensional transition metal carbides and nitrides that offer many potential applications in energy storage and electronic devices. As an important parameter to design new electronic devices, we investigate the work functions of bare MXenes and their functionalized ones with F, OH, and O chemical groups using first-principles calculations. From our calculations, it turns out that the OH-terminated MXenes attain ultralow work functions between 1.6 and 2.8 eV. Moreover, depending on the type of the transition metal, the F or O functionalization affects increasing or decreasing the work functions. We show that the changes in the work functions upon functionalizations are linearly correlated with the changes in the surface dipole moments. It is shown that the work functions of the F- or O-terminated MXenes are controlled by two factors: the induced dipole moments by the charge transfers between F/O and the substrate, and the changes in the total surface dipole moments caused by surface relaxation upon the functionalization. However, in the cases of the OH-terminated MXenes, in addition to these two factors, the intrinsic dipole moments of the OH groups play an important role in determining the total dipole moments and consequently justify their ultralow work functions." @default.
- W918933238 created "2016-06-24" @default.
- W918933238 creator A5031135009 @default.
- W918933238 creator A5031295145 @default.
- W918933238 creator A5048160827 @default.
- W918933238 creator A5065217658 @default.
- W918933238 creator A5072520519 @default.
- W918933238 creator A5073462371 @default.
- W918933238 date "2015-08-10" @default.
- W918933238 modified "2023-10-17" @default.
- W918933238 title "OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials" @default.
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