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Two‐Dimensional GaX/SnS 2 ( X = S, Se) van der Waals Heterostructures for Photovoltaic Application: Heteroatom Doping Strategy to Boost Power Conversion Efficiency
Author(s) -
Wu HongYu,
Yang Ke,
Si Yuan,
Huang WeiQing,
Hu Wangyu,
Huang GuiFang
Publication year - 2019
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201800565
Subject(s) - heterojunction , heteroatom , doping , materials science , photovoltaics , optoelectronics , van der waals force , energy conversion efficiency , band gap , solar cell , photovoltaic system , nanotechnology , chemistry , electrical engineering , molecule , ring (chemistry) , organic chemistry , engineering
Two‐dimensional (2D) heterostructures with novel and tunable physical properties are regarded as promising candidates for high‐efficiency photovoltaics. The band gap and band alignment at the interface are fundamental properties determining photovoltaic‐device efficiency. Here, by systematic first‐principles density‐functional calculations, we demonstrate that 2D GaX/SnS 2 ( X = S, Se) van der Waals heterostructures with a narrow band gap are solar cell candidate materials. The results show that compared to their individuals, the band gaps of the heterostructures are significantly reduced, allowing harvesting a wide range of solar light. The type‐II band alignment at the interface would promote the electron transfer from one constituent to another, and enhance the separation efficiency of electron–hole pairs in the heterostructures. Interestingly, heteroatom doping, especially N atom doping can significantly increase the power conversion efficiency (PCE) of 2D GaX/SnS 2 heterostructures up to 16% (increased by 162%). This work suggests that the heteroatom doping strategy is an effective scheme to develop efficient 2D heterostructure‐based optoelectronic devices.