Novel hetero-bilayered materials for photovoltaics

Zhou, Jia

doi:10.1016/j.apmt.2015.12.001

Title: Novel hetero-bilayered materials for photovoltaics

Journal Article · Thu Dec 31 00:00:00 EST 2015 · Applied Materials Today

DOI:https://doi.org/10.1016/j.apmt.2015.12.001· OSTI ID:1565423

Zhou, Jia ^[1]

Harbin Institute of Technology (China); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

The recently synthesized GaS and MoSe₂ nanosheets have been used as appropriate substrates for other layered materials, e.g. silicene/GaS heterosheets akin to graphene/BN systems. Here, we have performed a comprehensive first-principles study of the electronic and optical properties of two-dimensional (2D) GaS/MoSe₂ hetero-bilayers based on density functional theory (DFT). Here we found almost all proposed GaS/MoSe2 hetero-bilayers in the current study have an indirect band gap from the Γ point to the K point, except for one with a direct band gap at the K point. Tunable band gaps GaS/MoSe₂ hetero-bilayers can be controlled by strain modulation. State-of-the-art GW-Bethe–Salpeter method, accounting for electron-electron and electron-hole interactions, has been employed to compute accurate absorbance spectra for layered materials. Compared with its composing GaS and MoSe₂ monolayers, GaS/MoSe₂ hetero-bilayers show superior behavior on optical absorbance, indicating a stronger visible-light absorption and applications in solar energy harvesting. We foresee that the novel GaS/MoSe₂ hetero-bilayers would stimulate the fabrication of materials with unprecedented optical and physico-chemical properties that may apply in nanodevices and photovoltaic cells.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC); Central Universities of China

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22750; AUGA5710013115

OSTI ID:: 1565423

Alternate ID(s):: OSTI ID: 1397336

Journal Information:: Applied Materials Today, Vol. 2, Issue C; ISSN 2352-9407

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 267 works

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