Blue phosphorene nanoribbon for detection of chloroform vapours – a first-principles study

ABSTRACT

Using density functional theory (DFT) technique, we explored the interaction behaviour of target chloroform (CHCl₃) molecules on armchair blue phosphorene nanoribbon (ABPNR). Besides, van-der-Waals dispersion correction (vdW-DF) density functional is included in the adsorption studies for accurate calculation. The most preferential adsorption sites (ring, bridge, and top site) of CHCl₃ on ABPNR were considered in the study. Initially, the structural stability of ABPNR system is confirmed with the negative magnitude of formation energy – 4.82 eV. The energy gap of pristine ABPNR is calculated to be 1.78 eV. The semiconductor nature of ABPNR facilitates it to be used as chemical sensor. The transfer of charge takes place between ABPNR and CHCl₃ that leads to variation in energy gap and electron density upon adsorption of CHCl₃ molecules. Thus, the report suggests the use of ABPNR as an efficient sensing substrate for CHCl₃ vapours.

Graphical abstract

KEYWORDS:

• Phosphorene
• nanoribbon
• chloroform
• adsorption
• charge transfer

Acknowledgment

The authors wish to express their sincere thanks to Nano Mission Council (No.SR/NM/NS-1011/2017(G)) Department of Science & Technology, India for the financial support.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The work is supported by the Nano Mission Council, Department of Science & Technology, India (No.SR/NM/NS-1011/2017(G)).