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Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer

1
Center for Applied Physics and Technology, HEDPS, Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, China
2
Collaborative Innovation Center of IFSA (CICIFSA), Shanghai Jiao Tong University, Shanghai 200240, China
3
Institute for Advanced Study, Tsinghua University, Beijing 100084, China
*
Author to whom correspondence should be addressed.
Nanomaterials 2018, 8(10), 832; https://doi.org/10.3390/nano8100832
Received: 18 September 2018 / Revised: 4 October 2018 / Accepted: 13 October 2018 / Published: 14 October 2018
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Abstract

Palladium selenides have attracted considerable attention because of their intriguing properties and wide applications. Motivated by the successful synthesis of Pd2Se3 monolayer (Lin et al., Phys. Rev. Lett., 2017, 119, 016101), here we systematically study its physical properties and device applications using state-of-the-art first principles calculations. We demonstrate that the Pd2Se3 monolayer has a desirable quasi-direct band gap (1.39 eV) for light absorption, a high electron mobility (140.4 cm2V−1s−1) and strong optical absorption (~105 cm−1) in the visible solar spectrum, showing a great potential for absorber material in ultrathin photovoltaic devices. Furthermore, its bandgap can be tuned by applying biaxial strain, changing from indirect to direct. Equally important, replacing Se with S results in a stable Pd2S3 monolayer that can form a type-II heterostructure with the Pd2Se3 monolayer by vertically stacking them together. The power conversion efficiency (PCE) of the heterostructure-based solar cell reaches 20%, higher than that of MoS2/MoSe2 solar cell. Our study would motivate experimental efforts in achieving Pd2Se3 monolayer-based heterostructures for new efficient photovoltaic devices. View Full-Text
Keywords: palladium selenide monolayer; physical properties; light-harvesting performance; type-II heterostructure; first principles calculations palladium selenide monolayer; physical properties; light-harvesting performance; type-II heterostructure; first principles calculations
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Li, X.; Zhang, S.; Guo, Y.; Wang, F.Q.; Wang, Q. Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer. Nanomaterials 2018, 8, 832.

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