Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

Huang, Bing; Yoon, Mina; Smith, Sean C; Wei, Su-Huai; Deng, Hui-Xiong; Liu, Feng; Lee, Hoonkyung; Sumpter, Bobby G

doi:10.1103/PhysRevX.4.021029

Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

Journal Article · Tue Dec 31 23:00:00 EST 2013 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.4.021029· OSTI ID:1132356

Huang, Bing ^[1]; Yoon, Mina ^[1]; Smith, Sean C ^[1]; Wei, Su-Huai ^[2]; Deng, Hui-Xiong ^[2]; Liu, Feng ^[3]; Lee, Hoonkyung ^[4]; Sumpter, Bobby G ^[1]

ORNL
National Renewable Energy Laboratory (NREL)
University of Utah
Konkuk University, South Korea

Silicon is arguably the best electronic material, but not as good an optoelectronic material. By employing first-principles calculations and the cluster-expansion approach, we discover that hydrogenated bilayer silicene (BS) shows promising potential as a new kind of optoelectronic material. Most significantly, hydrogenation converts the intrinsic BS, a strongly indirect semiconductor, into a direct-gap semiconductor with a widely tunable bandgap. At low hydrogen concentrations, four ground states of single- and double-side hydrogenated BS are characterized with dipole-allowed direct (or quasidirect) bandgaps in the desirable range from 1 to 1.5 eV, suitable for solar applications. At high hydrogen concentrations, three well-ordered double-side hydrogenated BS structures exhibit direct (or quasidirect) bandgaps in the color range of red, green, and blue, affording white light-emitting diodes. Our findings open opportunities to search for new silicon-based light-absorption and light-emitting materials for earth-abundant, high-efficiency, optoelectronic applications.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: DOE Office of Science; SC USDOE - Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1132356

Journal Information:: Physical Review. X, Journal Name: Physical Review. X Journal Issue: 2 Vol. 4; ISSN 2160-3308

Country of Publication:: United States

Language:: English

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