Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene

Published:

March 19, 2015

Author:

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

Abstract:

Silicon is arguably the best electronic material, but it is not a good 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 band gap. At low hydrogen concentrations, four ground states of single- and double sided hydrogenated BS are characterized by dipole-allowed direct (or quasidirect) band gaps in the desirable range from 1 to 1.5 eV, suitable for solar applications. At high hydrogen concentrations, three well-ordered double-sided hydrogenated BS structures exhibit direct (or quasidirect) band gaps 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.

Originally published by the American Physical Society...

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Oak Ridge National Laboratory

Oak Ridge National Laboratory is the largest US Department of Energy science and energy laboratory, conducting basic and applied research to deliver transformative solutions to compelling problems in energy and security.

Oak Ridge, Tennessee, USA

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