Detection of trace level of hazardous phosgene gas on antimonene nanotube based on first-principles method

Using first-principles calculations, electronic characteristics and geometrical stability of pure and Sn substituted armchair beta-antimonene nanotube (SbNT) is explored. The adsorption behavior of phosgene (COCl2) on SbNT is studied using ab initio method. Also, the effect of base material sensitivity with the influence of substitution of Sn dopant is studied. The SbNT energy band structure gets altered upon exposure to the COCl2 gas molecules. The density-of-states (DOS) spectrum gives the precision on the transfer of charge during the interaction of COCl2 gas on SbNT material. Moreover, the phosgene molecules interaction on SbNT results in the variation of adsorption energy around -0.578 to -1.364 eV. Further, the average band gap changes are detected in the range of 1.75-19.3% for pristine SbNT, and 192.31-369.23% for Sn substituted SbNT material. The findings suggest that the physisorption of phosgene gas on Sn substituted SbNT is found to be more significant when compared to pristine SbNT. The current work shows that Sn substituted SbNT as a good base material to probe phosgene gas molecules. (C) 2018 Elsevier Inc. All rights reserved.