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Electric field analyses on monolayer semiconductors: An example of InSe


External electric fields can be used to manipulate electronic properties of two-dimensional (2D) materials. 2D InSe semiconductor holdes a high electron mobility and a wide band gap tunability. Therefore, it has been proposed to be used in ultrathin electronic devices. Here, using first-principles calculations, we study the charge polarization, structure, electronic structure, and gas adsorption for InSe monolayer under vertical electric fields. We find that both the structure evolution and the charge polarization rely on the direction of electric fields. The hole effective mass at the valance band maximum can be decreased by the fields that offer a possible route to increase the mobility. In contrast, the fields have little impact on the effective mass of electrons at the conduction band minimum. Therefore, the high electron mobility in InSe is retained under the fields. Besides, electric fields could adjust the absorption intenstiy for gas molecules. Therefore, gas sensors could be expected. More importantly, this work systematically points out some key steps of setting up electric-field calculations in the popular VASP code, such as cancelation of symmetrisation of the charge density, avoiding electron spilling out into vacuum under high field.

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Publication details

The article was received on 27 Oct 2017, accepted on 08 Feb 2018 and first published on 08 Feb 2018

Article type: Paper
DOI: 10.1039/C7CP07270H
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Electric field analyses on monolayer semiconductors: An example of InSe

    X. Wang, X. Li, N. Chen, J. Zhao, Q. chen and H. Sun, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP07270H

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