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Adsorption of SO 2 , H 2 S, NH 3 , PH 3 , and AsH 3 Gas Molecules on Pristine Armchair Phosphorene Nanoribbon: A First‐Principles Study
Author(s) -
Sardarzadeh Shima,
Karamdel Javad,
Nayebi Payman
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000120
Subject(s) - phosphorene , adsorption , molecule , charge (physics) , charge density , materials science , density functional theory , non equilibrium thermodynamics , chemical physics , molecular physics , chemistry , physics , computational chemistry , condensed matter physics , band gap , quantum mechanics
The present research studies the adsorption behaviors of SO 2 , H 2 S, NH 3 , PH 3 , and AsH 3 over pristine phosphorene nanoribbon (PNR) with armchair edges via first‐principles computations. The adsorption energies, adsorption distances, charge transfers, transmission spectrum, and density of states (DOS) of the adsorbed gas molecules on armchair PNR (APNR) are computed. According to the simulation outputs, the APNR has higher sensitivity to SO 2 gas molecules with the most significant charge transfer and the most considerable adsorption energy among these gas molecules. It is also noticed that the APNR presents a weak sensitivity to the PH 3 molecule. Two terminal devices are constructed, and the current–voltage ( I – V ) characteristics of the sensors are computed with the use of nonequilibrium Green's function (NEGF) formalism. The obtained results demonstrate that the current which passed across the armchair PNR is reduced after adsorbing the SO 2 gas molecule.