OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials
By Mohammad Khazaei, M. Arai, Taizo Sasaki, A. Ranjbar, Yunye Liang, Seiji Yunoki. 2015
314 citations recorded by the source corpus.
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.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/e57b280baf1b6f6019612cdc9c5f6f7e1f8d6527
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In Materials Chemistry
- Husam N. Alshareef
- Hyunho Kim
- Seiji Yunoki
- Mohammad Khazaei
- Zhenwei Wang
- M. Arai
- M. Ghorbani‐Asl
- Avanish Mishra
Citations in the corpus
- Recent advances in MXenes: From fundamentals to applications (2019, background): “It is found that ∆W and ∆P have a linear correlation [92, 93] (see Fig.”
- MXetronics: Electronic and photonic applications of MXenes (2019, background): “Surface terminations not only draw electrons from MXene core but also change the surface dipole moment, hence affect the work function of the host MXenes.”
- Nearly free electron states in MXenes (2016, methodology): “NFE states can act as both hole as well as conduction channels at low bias voltages, thus suitable for applications in low-power nanoelectronic devices. Moreover, considering their low work functions [50], the OH-terminated MXenes with partially occupied NFE states might be applied for excellent ele”