The transport and optical sensing properties of blue phosphorene: A first-principles study

We report a first-principles study of the transport and optical properties of pristine, B-, C-, and N-doped blue phosphorous monolayers with adsorbed N
₂
, O
₂
, H
₂
S, SO
₂
, CO, CO
₂
, NH
₃
, NO, and NO
₂
gas molecules. The transmission spectrum analysis shows the largest adsorption energies for blue phosphorene (BlueP) exposed to NO and NO
₂
gas molecules, suggesting a high sensitivity of BlueP to these gases. The results indicate significant modifications in the optical spectrum of BlueP which suggests that pristine and doped BlueP are promising candidates for novel optical gas sensors.