Electronic Bandgap and Edge Reconstruction in Phosphorene Materials

Journal Article · Wed Nov 12 00:00:00 EST 2014 · Nano Letters

DOI:https://doi.org/10.1021/nl502892t· OSTI ID:1286766

Liang, Liangbo ^[1]; Wang, Jun ^[2]; Lin, Wenzhi ^[2]; Sumpter, Bobby G. ^[3]; Meunier, Vincent ^[1]; Pan, Minghu ^[4]

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1. Rensselaer Polytechnic Inst., Troy, NY (United States). Dept. of Physics, Applied Physics, and Astronomy
2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Huazhong Univ. of Science and Technology, Wuhan (China). School of Physics

Single-layer black phosphorous (BP), or phosphorene, is a highly-anisotropic two-dimensional elemental material possessing promising semiconductor properties for flexible electronics. However, the direct bandgap of single-layer black phosphorus predicted theoretically has not been directly measured, and the properties of its edges have not been considered in detail. Here we report atomic scale electronic variation related to strain-induced anisotropic deformation of the puckered honeycomb structure of freshly cleaved black phosphorus using a highresolved scanning tunneling spectroscopy (STS) survey along the light (x) and heavy (y) effective mass directions. Through a combination of STS measurements and first-principles calculations, a model for edge reconstruction is also determined. The reconstruction is shown to self-passivate any dangling bond by switching the oxidation state of phosphorous from +3 to +5.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1286766
• Journal Information: Nano Letters, Vol. 14, Issue 11; ISSN 1530-6984
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Phosphorene
density functional theory
direct bandgap
monatomic step edges
scanning tunneling microscopy/spectroscopy
self-passivation