ϕ-Phosphorene sheets as adsorbing medium for dichloromethane and tetrachloroethylene molecules – a DFT outlook

Abstract

Phosphorene, the phosphorus analogue of graphene exhibits various allotropes. One of the next-generation semiconductors is ϕ-phosphorene sheets (ϕ-PNS) with an energy band gap of 1.128 eV. We used ϕ-PNS as a base substrate to adsorb dichloromethane and tetrachloroethylene molecules, the prominent toxic vapours that evolved in textile industries. Based on the adsorption energy, charge transfer, and variation in average energy gap, the adsorption attributes of ϕ-PNS are explored. Besides, owing to dichloromethane and tetrachloroethylene adsorption on ϕ-PNS, the electronic properties get changed. The electron density difference, band structure, and projected density of states upon molecular adsorption of dichloromethane and tetrachloroethylene on ϕ-PNS are studied. The outcome supports that ϕ-PNS can be used as a chemical nanosensor towards dichloromethane and tetrachloroethylene.

GRAPHICAL ABSTRACT

KEYWORDS:

• Adsorption
• dichloromethane
• tetrachloroethylene
• phosphorene
• nanosensor

Acknowledgement

The authors thank Dr. Arkaprava Bhattacharyya for valuable support for this work.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The authors wish to express their sincere thanks to Nano Mission Council, Department of Science & Technology, India [grant number SR/NM/NS-1011/2017(G)] for the financial support and DST Extra Mural Research funding Scheme [grant number SERB/F/4240/2016-2017].