The Cl functionalized aluminum nitride (AlN) and aluminum phosphide (AlP) nanocone sheets as hydrogen selenide (H2Se) sensor: A density functional investigation

Abstract

The adsorption of H₂Se molecule on AlN-NCS and AlP-NCS surfaces were investigated by using of DFT calculations. The potentials of Cl-functionalized AlN-NCS and AlP-NCS for H₂Se adsorption were examined. All processes of H₂Se-adsorption on considered nanocone sheets were exothermic reactions. The calculated |E_ad| amount of complex H₂Se with AlP-NCS was higher than AlN-NCS. The functionalization of considered nanocone sheets with Cl atom increase |E_ad| amount of H₂Se. Results reveal that, obtained E_ad amounts of considered nanocone sheets have linear relationships with corresponding orbital energy amounts. Finally, the novel nanocone sheets with higher efficiency to adsorption of H₂Se can be proposed.