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Abstract:
Adsorptions of SO2 on Al-, Ca-, Co-, Cu-, Ge-, Ni-, and Si-doped (8, 0) boron nitride nanotube (BNNT) have been studied using first-principles approach based on density functional theory in order to exploit their potential applications as SO2 gas sensors. The electronic properties of the BNNT-molecule adsorption adducts are strongly dependent on the dopants. The most stable adsorption geometries, adsorption energies, charge transfers, and density of states of these systems are thoroughly discussed. This work reveals that the sensitivity of (8, 0) BNNT based chemical gas sensors for SO2 can be drastically improved by introducing appropriate dopant. Si is found to be the best choice among all the dopants. (C) 2015 Elsevier B.V. All rights reserved.
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PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
ISSN: 1386-9477
Year: 2016
Volume: 76
Page: 47-51
2 . 2 2 1
JCR@2016
3 . 3 8 2
JCR@2020
ESI Discipline: PHYSICS;
ESI HC Threshold:140
JCR Journal Grade:3
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 27
SCOPUS Cited Count: 37
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 12
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