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Highly improved carbon dioxide sensitivity and selectivity of black phosphorene sensor by vacancy doping: A quantum chemical perspective
Author(s) -
Ghashghaee Mohammad,
Ghambarian Mehdi
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26265
Subject(s) - phosphorene , carbon dioxide , vacancy defect , adsorption , selectivity , doping , density functional theory , valence (chemistry) , molecule , materials science , chemistry , nanotechnology , chemical physics , analytical chemistry (journal) , computational chemistry , optoelectronics , band gap , organic chemistry , crystallography , catalysis
The adsorption and sensing properties of a carbon dioxide (CO 2 ) molecule on the pristine (BP) and vacancy‐doped (DP) black phosphorusmono layers have been investigated using the periodic density functional theory at Heyd‐Scuseria‐Ernzerhof (HSE06)/triple‐zeta valence polarization (TZVP). For both sensors, the most stable structures among the recognized possibilities preferred a linear configuration for carbon dioxide, with a shorter equilibrium distance (2.13 Å) on the defect‐containing surface. Although carbon dioxide was weakly physiosorbed on both phosphorene sensors (up to −2.52 kcal/mol), the defect‐engineered material presented highly improved sensitivity (by a factor of 6.6) to CO 2 compared to the pristine layer. The former was also a (2.6 times) better work function sensor of carbon dioxide. At the same time, recovery was extremely fast (lasting for 70 ps at most) at room temperature. The selectivity coefficient of carbon dioxide was also strikingly high (64.0). The improved nanosensor would be a step forward in the rational design of highly sensitive and reusable detectors of carbon dioxide.