Novel excitonic solar cells in Phosphorene–TiO2 Heterostructures with extraordinary charge separation efficiency

Zhou, Liujiang, Zhang, Jin, Zhuo, Zhiwen, Kou, Liangzhi, Ma, Wei, Shao, Bin, Du, Aijun, Meng, Sheng, & Frauenheim, Thomas (2016) Novel excitonic solar cells in Phosphorene–TiO2 Heterostructures with extraordinary charge separation efficiency. The Journal of Physical Chemistry Letters, 7(10), pp. 1880-1887.

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Constructing van der Waals heterostructures is an efficient approach to modulate the electronic structure, to advance the charge separation efficiency, and thus to optimize the optoelectronic property. Here, we theoretically investigated the phosphorene interfaced with TiO2(110) surface (1L-BP/TiO2) with a type-II band alignment, showing enhanced photoactivity. The 1L-BP/TiO2 excitonic solar cell (XSC) based on the 1L-BP/TiO2 exhibits large built-in potential and high power conversion efficiency (PCE), dozens of times higher than conventional solar cells, comparable to MoS2/WS2 XSC. The nonadiabatic molecular dynamics simulation shows the ultrafast electron transfer time of 6.1 fs, and slow electron–hole recombination of 0.58 ps, yielding >98% internal quantum efficiency for charge separation, further guaranteeing the practical PCE. Moreover, doping in phosphorene has a tunability on built-in potential, charge transfer, light absorbance, as well as electron dynamics, which greatly helps to optimize the optoelectronic efficiency of a XSC.

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4 citations in Scopus
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5 citations in Web of Science®

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ID Code: 95961
Item Type: Journal Article
Refereed: Yes
Keywords: Solar cells, Charge separations, Excitonic solar cells, High power conversion, Internal quantum efficiency
DOI: 10.1021/acs.jpclett.6b00475
ISSN: 1948-7185
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 06 Jun 2016 22:38
Last Modified: 05 Sep 2016 23:14

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