Improvement of H2O detection in armchair phosphorene nanoribbons by introducing dopant

摘要

Adsorption of H2O molecule on different substrates including pristine, B-, N-, Al-, Si- and S-doped APNRs is theoretically investigated using density functional theory in combination with non-equilibrium Green's function. The results show that there is a strong interaction between H2O and the Al-doped APNR due to high adsorption energy and short distance of Al-doped APNR from H2O. We find that the pristine, B-, N-, Al- and Si-doped APNRs are electron acceptor in presence of H2O molecule, while the S-doped APNR is donor. Our findings demonstrate that H2O molecule is weakly adsorbed on the pristine and N-doped APNRs and it affects electronic properties of these systems slightly. However, the adsorption of H2O induces dramatic changes on the electronic properties of Al-, Si- and S-doped APNRs. The results reveal that maximum sensitivities are 19.36%, 19.78%, 19.47%, 46%, 39%, and 34% for the pristine, B-, N-, Al-, Si- and S-doped APNRs at the bias voltage of 2 V, respectively. In this work, the Al-doped APNR is proposed as a promising material for H2O detection.