TY - JOUR
T1 - High gas-sensing selectivity of bilaterally edge-doped graphene nano-ribbons towards detecting NO2, O2 and SO3 gas molecules
T2 - Ab-initio investigation
AU - Ali, Muhammad
AU - Khan, Saba
AU - Awwad, Falah
AU - Tit, Nacir
N1 - Funding Information:
The authors are indebted to thank Prof. Noureddine Amrane for the computational support, Prof. Ahmad Ayesh for many fruitful discussions, Prof. James Fowler for his critical reading of the manuscript and the Emirati Center for Energy and Environmental Research at UAEU for the financial support (grants #: 31R145 and 31R216 ).
Publisher Copyright:
© 2020
PY - 2020/6/1
Y1 - 2020/6/1
N2 - The adsorption and gas-sensing properties of B/N edge-doped graphene nano-ribbons (GNRs) are investigated using state-of-the-art computational technique, which is based on a combination of density-functional theory (DFT) and non-equilibrium Green's functions (NEGF) formalism. First, the assessment of the effects dopants’ positions, with respect to edges of GNR, on the transport properties has revealed that the bilaterally B/N edge-doping of GNR would yield negative-differential resistance (NDR) IV-characteristics, due to the back-scattering events. Then, the double-edge-doped GNR:B and GNR:N were used to study the gas-sensing properties. The results of adsorption tests show that chemisorption processes can be attained for NO2 and O2 molecules on GNR:B and SO3 molecule on GNR:N. Furthermore, the results of calculations of transport properties show that the chemisorption processes of these molecules can yield enormous rectifications to the IV-characteristics to sweep the NDR behaviors and should consequently yield large sensors responses in GNR-based devices. Comparison to many other gases is performed and it is concluded that edge-doping in both GNR:B and GNR:N would yield exceptionally high selectivity towards detecting toxic NO2 and SO3 gases, respectively. The combined GNR:B- and GNR:N-based sensors are suggested to be used as gas-sensor and alarm-sensor for NO2 gas, respectively. Our theoretical findings are corroborated with available experimental data.
AB - The adsorption and gas-sensing properties of B/N edge-doped graphene nano-ribbons (GNRs) are investigated using state-of-the-art computational technique, which is based on a combination of density-functional theory (DFT) and non-equilibrium Green's functions (NEGF) formalism. First, the assessment of the effects dopants’ positions, with respect to edges of GNR, on the transport properties has revealed that the bilaterally B/N edge-doping of GNR would yield negative-differential resistance (NDR) IV-characteristics, due to the back-scattering events. Then, the double-edge-doped GNR:B and GNR:N were used to study the gas-sensing properties. The results of adsorption tests show that chemisorption processes can be attained for NO2 and O2 molecules on GNR:B and SO3 molecule on GNR:N. Furthermore, the results of calculations of transport properties show that the chemisorption processes of these molecules can yield enormous rectifications to the IV-characteristics to sweep the NDR behaviors and should consequently yield large sensors responses in GNR-based devices. Comparison to many other gases is performed and it is concluded that edge-doping in both GNR:B and GNR:N would yield exceptionally high selectivity towards detecting toxic NO2 and SO3 gases, respectively. The combined GNR:B- and GNR:N-based sensors are suggested to be used as gas-sensor and alarm-sensor for NO2 gas, respectively. Our theoretical findings are corroborated with available experimental data.
KW - Adsorbates on surfaces
KW - Calculations of density of states
KW - Chemisorption/physisorption
KW - DFT
KW - Electronic transport in graphene
KW - Graphene
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U2 - 10.1016/j.apsusc.2020.145866
DO - 10.1016/j.apsusc.2020.145866
M3 - Article
AN - SCOPUS:85080939194
SN - 0169-4332
VL - 514
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 145866
ER -