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Issue 28, 2017
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A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigations

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Abstract

Two new 2D materials, germanene and monolayer cadmium sulfide (CdS), have been theoretically predicted and experimentally fabricated recently. In this work, we conduct a systematic investigation of the geometry structure, electronic, optical, and transport properties of a CdS/germanene heterojunction by using density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) formalism. Despite the gapless nature of germanene, the CdS/germanene heterojunction is found to be a direct band gap semiconductor, with a band gap of 0.644 eV. In particular, applying external strain can effectively tune the electronic band structure and optical properties of the CdS/germanene bilayer in a wide range, and a semiconductor–metal transition can even be achieved. In addition, the transport property calculations show that the current–voltage (IV) relation of the CdS/germanene bilayer exhibits sensitive responses to the applied strain with a marked change in the IV relation. Such superior electronic, optical, and transport properties make the CdS/germanene heterobilayer a promising candidate for electronic and optical device applications.

Graphical abstract: A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigations

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Publication details

The article was received on 20 May 2017, accepted on 26 Jun 2017 and first published on 26 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP03388E
Citation: Phys. Chem. Chem. Phys., 2017,19, 18330-18337
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    A two-dimensional van der Waals CdS/germanene heterojunction with promising electronic and optoelectronic properties: DFT + NEGF investigations

    K. Zheng, Q. Yang, C. J. Tan, H. Y. Ye and X. P. Chen, Phys. Chem. Chem. Phys., 2017, 19, 18330
    DOI: 10.1039/C7CP03388E

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