ADSORPTIONOFHCNANDH2S OVERZnOANDAl-DOPEDZnO MONOLAYER:FIRSTPRINCIPLES STUDY

Abstract

The adsorption of 𝐻𝐶𝑁 and 𝐻2𝑆 molecules in 3× 3× 1 monolayer and 𝐴𝑙- doped 𝑍𝑛𝑂, replacing one 𝑍𝑛-atom by 𝐴𝑙-atom was studied in spin-polarized DFT by applying the Vienna Abinitio Simulation Package (VASP). Various exchange-correlation functionals like GGA-PBE,metaGGA-SCAN,andDFT+UusingabasissetnamelyPAW(Projected Augmented Wave) pseudopotential were employed in order to determine the structural, electronic, and magnetic properties of the pristine and 𝐴𝑙- doped ZnO before and after the adsorption of 𝐻𝐶𝑁 and 𝐻2𝑆. ZnO monolayer and the ZnO adsorbed with 𝐻𝐶𝑁 and 𝐻2𝑆 were found to be non-magnetic whereas Al-doped ZnO upon the adsorption of 𝐻𝐶𝑁 and 𝐻2𝑆 was found to be magnetic in nature. Similarly, the lattice parameters of ZnO were found to be increasing with the presence of foreign elements. The outcome thus achieved is nearly identical and in good agreement with the earlier theoretical investigations.