NH3 Adsorption on Arsenene: A First Principle Study

A detailed discussion has been made for NH₃ affinity towards arsenene sheet. First principle calculations suggest that NH3 get adsorbed on pristine arsenene with weak binding. Doping with Germanium and Selenium respectively decreased and increased energy bnad gap. NBO analysis suggest arsenic (As) valance-p orbital have active participations in binding with Ge and Se. Germanium and Selenium doping results in stronger binding of NH₃ to arsenene sheet depend upon level of theory used in DFT calculations. Molecular orbital diagram picture reveals lone pair electron dispersion from NH₃ to arsenene sheet.