Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 11, Pages 1996-2002Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b00510
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Funding
- National Natural Science Foundation of China [11404038]
- Special Foundation for theoretical physics Research Program of China [11347149]
- Natural Science Foundation of the Jiangsu Higher Education Institutions of China [13KJB140001]
- Jiangsu Government Scholarship for Overseas Studies
- High Performance Computing Laboratory of Changzhou University
- National Science Foundation (NSF) through the Nebraska Materials Research Science and Engineering Center (MRSEC) [DMR-1420645]
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We perform the first-principles computational study of the effect of number of stacking layers and stacking style of the few-layer black phosphorus (BPs) on the electronic properties, including transport gap, current voltage (i-v) relation, and differential conductance. Our computation is based on the nonequilibrium Green's function approach combined with density functional theory calculations. Specifically, we compute electron-transport properties of monolayer BP, bilayer BP, and trilayer BP as well as bilayer BPs with AB-, AA-, or AC-stacking. We find that the stacking number has greater influence on the transport gap than the stacking type. Conversely, the stacking type has greater influence on i-v curve and differential conductance than on the transport gap. This study offers useful guidance for determining the number of stacking layers and the stacking style of few-layer BP sheets in future experimental measurements and for potential applications in nanoelectronic devices.
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