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Enhanced carrier separation in ferroelectric In2Se3/MoS2 van der Waals heterostructure


$\alpha$-In$_{2}$Se$_{3}$, a recently reported two-dimensional (2D) van der Waals (vdW) ferroelectric, is gaining significant attentions due to their potential applications in nano-scale devices. Here, we have systematically investigated the electronic properties of three configuration In$_{2}$Se$_{3}$/MoS$_{2}$(I, II, III) heterostructures by the first-principles calculations. The results reveal that the intrinsic ferroelectricity polarization in $\alpha$-In$_{2}$Se$_{3}$ can dramatically tune the electronic properties. When the out of plane ferroelectric polarization field is pointing from In$_{2}$Se$_{3}$ towards MoS$_{2}$, the energy band of the heterostructure is type-II band alignment with a band gap of 0.8 eV, which is beneficial for carrier separation. With reversal of the ferroelectric polarization, the band alignment switches from type-II to type-I with band gap of 1.6 eV, which is suitable for luminescence device applications. Based on the nonequilibrium Green's function method (NEGF), the calculated photoinduced current density under the visible-light radiation is up to $\sim$ 0.5 mA/cm$^{2}$ in In$_{2}$Se$_{3}$/MoS$_{2}$(I) heterostructure, which can remarkably exceed that of thin-film silicon devices at a phonon energy below 2.5 eV. Moreover, the band alignment transition can also be realized through the application of an external electric field. We believe that the present work would greatly enlarge the potential applications of the In$_{2}$Se$_{3}$-based heterostructures in future nano optoelectronic devices.

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Article information

17 May 2020
29 Jun 2020
First published
29 Jun 2020

J. Mater. Chem. C, 2020, Accepted Manuscript
Article type

Enhanced carrier separation in ferroelectric In2Se3/MoS2 van der Waals heterostructure

B. Zhou, K. Jiang, L. Shang, J. Zhang, Y. Li, L. Zhu, S. Gong, Z. Hu and J. Chu, J. Mater. Chem. C, 2020, Accepted Manuscript , DOI: 10.1039/D0TC02366C

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