Journal
APPLIED SURFACE SCIENCE
Volume 427, Issue -, Pages 176-188Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2017.08.187
Keywords
Monolayer BP; Gas adsorption; I-V curve; Density functional theory
Categories
Funding
- National Natural Science Foundation of China [51303033]
- Guangxi Natural Science Foundation [2014GXNSFCB118004]
- Guangxi Universities' Scientific Foundation [YB2014116]
- Guangxi's Key Laboratory Foundation of Manufacturing Systems and Advanced Manufacturing Technology [15-140-30-002Z]
- Guilin Science and Technology Development Foundation [20140103-3]
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Two-dimensional (2D) materials have gained tremendous research interests for gas sensing applications because of their ultrahigh theoretical specific surface areas and unique electronic properties. Here, we investigate the adsorption of CO, SO2, NH3, O-2, NO and NO2 gas molecules on pure and doped boron phosphide (BP) systems using first-principles calculations to exploit their potential in gas sensing. Our results predict that all six gas molecules show stronger adsorption interactions on impurities-doped BP over the pristine monolayer BP. Al-doped BP shows the highest sensitivity to all gas molecules, but N-doped BP is more suitable as a sensing material for SO2, NO and NO2 due to the feasibility of desorption. We further calculated the current-voltage (I-V) relation by mean of nonequilibrium Green's function (NEGF) formalism. The I-V curves indicate that the electronic properties of the doping systems change significantly with gas adsorption by studying the nonparamagnetic molecules NH3 and the paramagnetic molecules NO, which can be more likely to be measured experimentally compared to graphene and phosphorene. This work explores the possibility of BP as a superior sensor through introducing the appropriate dopants. (c) 2017 Elsevier B.V. All rights reserved.
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