Density functional theory study on the adsorption of AsH3 gas molecule with monolayer (AlN)21 (including pristine, C, B doped and defective aluminium nitride sheet)

Abstract

The interactions between on graghen -like aluminium nitride P(AlN)21 nan ribbons doped and defect (AlN)21Sheet, P(AlN)21, (AlN)20–C,(AlN)10–C2, (AlN)20–B,(AlN)19–B2, D-P(AlN)20, D-(AlN)19–C, D (AlN)18–C2, D-(AlN)19–B, D- (AlN)18–B2), molecules and small toxic gas molecules (AsH3), were built for two different adsorption sites on graphene like aluminium nitride P(AlN)21, have been done by employing B3LYP density functional theory (DFT) with 6-31G(d,p) using Gaussian viw5.08 package of programs and Nanotube Modeller program(2018), The most stable adsorption configurations, adsorption energies, charge transfers (total Mulliken charge), electronic and band structures are calculated to deeply understand to find the sensitivity of all studied sheets for toxic gas AsH3. In this research we got the adsorptions of AsH3 on P(AlN)21, (AlN)20-C,(AlN)20–C, D-P(AlN)20, D- (AlN)19–C) are weak physisorption with an adsorption energy (Ead) (-0.427197eV ),( -0.43536 eV, (0.405364 eV), (-0.456738 eV) and (-0.495222 eV), respectively (on atom) While (Ead) of AsH on the center ring of the P(AL-N)21, (C) atoms-doped P(AL-N)20 sheet, D-P(AL-N)20 and D-(C, B)atoms- doped P(AL-N)19 sheet are (-0.484338 eV ),( -0.476175 eV ), (-0.454407 eV), (-0.495222 eV) and - 0.481617eV) respectively, otherwise doped aluminium nitride for this atom could be a good sensor for this gas AsH3, except the adsorption of AsH3 on B atoms-doped P(AlN)20 sheet are a strong chemisorption, in this case, the B atoms-doped P(AL-N)20 sheet could catalysis or activate, suggesting the possibility of P(AL-N)20 as a metal-free catalyst, the total Mulliken charge on the molecules, and positive number means charge transfer from gas to P(AlN)21.

Investigation of the electronic and optical properties of bilayer CdS as a gas sensor: first-principles calculations

“…The remarkable properties of graphene and its derivatives open up promising avenues in various elds, including optoelectronic devices, catalysts, photocatalysis, transistors, nanoelectromechanical devices, nanoscale devices, gas sensors, and photodetectors. [11][12][13][14][15][16][17][18][19][20] In addition, the research on the gas response in 2D nanomaterials like C 3 N, 21 InN, 22 GaN, 23 TI 2 O, 24 AlN, [25][26][27] SiGe, 28 BN, [29][30][31] GaS, GaSe, 32 silicene, 33 SnSe, 34 BNNTs, 35 InP, 36 and borospherene 37,38 has been developed in recent decades.…”