Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects

Suyang Sun, Tanveer Hussain, Wei Zhang, Amir Karton

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Based on spin-polarized DFT calculations, we have studied the interaction mechanism of recently synthesized blue phosphorene (BlueP)monolayers towards selected key volatile organic compounds (VOCs)such as acetone, ethanol and propanal. Our binding energy analysis shows that pristine BlueP weakly binds the VOCs and that this binding does not appreciably change the electronic properties of the monolayer – a prerequisite for any sensing material. However, mono, di, and tri-vacancy defects and Si/S-substitutional doping significantly enhance the binding energies with VOCs. Density of state (DOS)calculations show that upon adsorption of VOCs, mono-vacancy and S-substituted BlueP monolayers undergo a major change in electronic structure, which make them potential candidates for VOCs sensing materials. By contrast, binding of VOCs to di- and tri-vacancy and Si-substitution sites does not alter the electronic structure of BlueP monolayers drastically, therefore, are not qualified for VOCs sensing applications.

Original languageEnglish
Pages (from-to)52-57
Number of pages6
JournalApplied Surface Science
Volume486
DOIs
Publication statusPublished - 30 Aug 2019

Fingerprint

Volatile Organic Compounds
Point defects
Volatile organic compounds
Monolayers
Sensors
Vacancies
Binding energy
Electronic structure
Acetone
Discrete Fourier transforms
Electronic properties
Ethanol
Substitution reactions
Doping (additives)
Adsorption
Defects

Cite this

@article{4d83557708c8431faf4eb73d75284ae7,
title = "Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects",
abstract = "Based on spin-polarized DFT calculations, we have studied the interaction mechanism of recently synthesized blue phosphorene (BlueP)monolayers towards selected key volatile organic compounds (VOCs)such as acetone, ethanol and propanal. Our binding energy analysis shows that pristine BlueP weakly binds the VOCs and that this binding does not appreciably change the electronic properties of the monolayer – a prerequisite for any sensing material. However, mono, di, and tri-vacancy defects and Si/S-substitutional doping significantly enhance the binding energies with VOCs. Density of state (DOS)calculations show that upon adsorption of VOCs, mono-vacancy and S-substituted BlueP monolayers undergo a major change in electronic structure, which make them potential candidates for VOCs sensing materials. By contrast, binding of VOCs to di- and tri-vacancy and Si-substitution sites does not alter the electronic structure of BlueP monolayers drastically, therefore, are not qualified for VOCs sensing applications.",
keywords = "2D materials, DFT, Gas sensing, Substitution defects, Vacancy defects",
author = "Suyang Sun and Tanveer Hussain and Wei Zhang and Amir Karton",
year = "2019",
month = "8",
day = "30",
doi = "10.1016/j.apsusc.2019.04.223",
language = "English",
volume = "486",
pages = "52--57",
journal = "Applied Surface Science",
issn = "0169-4332",
publisher = "Elsevier BV",

}

Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects. / Sun, Suyang; Hussain, Tanveer; Zhang, Wei; Karton, Amir.

In: Applied Surface Science, Vol. 486, 30.08.2019, p. 52-57.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Blue phosphorene monolayers as potential nano sensors for volatile organic compounds under point defects

AU - Sun, Suyang

AU - Hussain, Tanveer

AU - Zhang, Wei

AU - Karton, Amir

PY - 2019/8/30

Y1 - 2019/8/30

N2 - Based on spin-polarized DFT calculations, we have studied the interaction mechanism of recently synthesized blue phosphorene (BlueP)monolayers towards selected key volatile organic compounds (VOCs)such as acetone, ethanol and propanal. Our binding energy analysis shows that pristine BlueP weakly binds the VOCs and that this binding does not appreciably change the electronic properties of the monolayer – a prerequisite for any sensing material. However, mono, di, and tri-vacancy defects and Si/S-substitutional doping significantly enhance the binding energies with VOCs. Density of state (DOS)calculations show that upon adsorption of VOCs, mono-vacancy and S-substituted BlueP monolayers undergo a major change in electronic structure, which make them potential candidates for VOCs sensing materials. By contrast, binding of VOCs to di- and tri-vacancy and Si-substitution sites does not alter the electronic structure of BlueP monolayers drastically, therefore, are not qualified for VOCs sensing applications.

AB - Based on spin-polarized DFT calculations, we have studied the interaction mechanism of recently synthesized blue phosphorene (BlueP)monolayers towards selected key volatile organic compounds (VOCs)such as acetone, ethanol and propanal. Our binding energy analysis shows that pristine BlueP weakly binds the VOCs and that this binding does not appreciably change the electronic properties of the monolayer – a prerequisite for any sensing material. However, mono, di, and tri-vacancy defects and Si/S-substitutional doping significantly enhance the binding energies with VOCs. Density of state (DOS)calculations show that upon adsorption of VOCs, mono-vacancy and S-substituted BlueP monolayers undergo a major change in electronic structure, which make them potential candidates for VOCs sensing materials. By contrast, binding of VOCs to di- and tri-vacancy and Si-substitution sites does not alter the electronic structure of BlueP monolayers drastically, therefore, are not qualified for VOCs sensing applications.

KW - 2D materials

KW - DFT

KW - Gas sensing

KW - Substitution defects

KW - Vacancy defects

UR - http://www.scopus.com/inward/record.url?scp=85065449927&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2019.04.223

DO - 10.1016/j.apsusc.2019.04.223

M3 - Article

VL - 486

SP - 52

EP - 57

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

ER -