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A new 2D high-pressure phase of PdSe2 with high-mobility transport anisotropy for photovoltaic applications

Abstract

Two-dimensional dichalcogenides (2D TMDCs) have emerged as a class of materials that may impact on future nanoelectronic and optoelectronic technologies. Design and discovery of new TMDCs materials with reduced dimensionality is an important and particularly interesting subject. Here, we proposed a new 2D layered PdSe2 crystal realized via high pressure by first-principles simulations. We found the PdSe2 undertaking structural phase transitions under pressure, from the monoclinic phase with the space group of I2/a to two similar 2D layered structures with monoclinic C2/m and hexagonal P"3" @#x0305;m1 space groups at 4.5 GPa and 17.5 GPa, respectively. Interestingly, a new type of 2D monolayer material PdSe2 can be cleaved from the monoclinic C2/m bulk phase, suggested by the small exfoliation energy of 33.85 meV/Å2 (0.54 J/m2). More importantly, the 2D PdSe2 monolayer is not only confirmed to be both dynamically and thermally stable, but also possessing a moderate band gap of about 1.10 eV and excellent visible-light optical absorption, suitable for photovoltaic applications. Furthermore, extraordinary anisotropic effective masses and carrier mobility for holes and electrons suggest that the monoclinic monolayer PdSe2 is a promising 2D material to facilitate effective electron/hole separation in high-performance nanoelectronic devices.

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Publication details

The article was received on 30 Nov 2018, accepted on 09 Jan 2019 and first published on 11 Jan 2019


Article type: Paper
DOI: 10.1039/C8TC06050A
Citation: J. Mater. Chem. C, 2019, Accepted Manuscript
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    A new 2D high-pressure phase of PdSe2 with high-mobility transport anisotropy for photovoltaic applications

    W. Lei, S. Zhang, G. Heymann, X. Tang, J. Wen, X. Zheng, G. Hu and X. Ming, J. Mater. Chem. C, 2019, Accepted Manuscript , DOI: 10.1039/C8TC06050A

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