Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer
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 applica...
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doaj-12b8e725c34a466bba64ac5aebee7e852020-11-24T21:19:54ZengMDPI AGNanomaterials2079-49912018-10-0181083210.3390/nano8100832nano8100832Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 MonolayerXiaoyin Li0Shunhong Zhang1Yaguang Guo2Fancy Qian Wang3Qian Wang4Center for Applied Physics and Technology, HEDPS, Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, ChinaInstitute for Advanced Study, Tsinghua University, Beijing 100084, ChinaCenter for Applied Physics and Technology, HEDPS, Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, ChinaCenter for Applied Physics and Technology, HEDPS, Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, ChinaCenter for Applied Physics and Technology, HEDPS, Department of Materials Science and Engineering, College of Engineering, Peking University, Beijing 100871, ChinaPalladium 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.http://www.mdpi.com/2079-4991/8/10/832palladium selenide monolayerphysical propertieslight-harvesting performancetype-II heterostructurefirst principles calculations |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Xiaoyin Li Shunhong Zhang Yaguang Guo Fancy Qian Wang Qian Wang |
spellingShingle |
Xiaoyin Li Shunhong Zhang Yaguang Guo Fancy Qian Wang Qian Wang Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer Nanomaterials palladium selenide monolayer physical properties light-harvesting performance type-II heterostructure first principles calculations |
author_facet |
Xiaoyin Li Shunhong Zhang Yaguang Guo Fancy Qian Wang Qian Wang |
author_sort |
Xiaoyin Li |
title |
Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer |
title_short |
Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer |
title_full |
Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer |
title_fullStr |
Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer |
title_full_unstemmed |
Physical Properties and Photovoltaic Application of Semiconducting Pd2Se3 Monolayer |
title_sort |
physical properties and photovoltaic application of semiconducting pd2se3 monolayer |
publisher |
MDPI AG |
series |
Nanomaterials |
issn |
2079-4991 |
publishDate |
2018-10-01 |
description |
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. |
topic |
palladium selenide monolayer physical properties light-harvesting performance type-II heterostructure first principles calculations |
url |
http://www.mdpi.com/2079-4991/8/10/832 |
work_keys_str_mv |
AT xiaoyinli physicalpropertiesandphotovoltaicapplicationofsemiconductingpd2se3monolayer AT shunhongzhang physicalpropertiesandphotovoltaicapplicationofsemiconductingpd2se3monolayer AT yaguangguo physicalpropertiesandphotovoltaicapplicationofsemiconductingpd2se3monolayer AT fancyqianwang physicalpropertiesandphotovoltaicapplicationofsemiconductingpd2se3monolayer AT qianwang physicalpropertiesandphotovoltaicapplicationofsemiconductingpd2se3monolayer |
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