Applied Surface Science

Investigation of Pristine and B/N/Pt/Au/Pd Doped Single-Walled Carbon Nanotube as

Phosgene Gas Sensor: A First-Principles Analysis
--Manuscript Draft--

Manuscript Number: APSUSC-D-21-13401

Article Type: Full Length Article

Keywords: Phosgene (COCl2) gas; Single walled carbon nanotube (SWCNT); DFT; NEGF;
Sensor

Corresponding Author: Boddepalli SanthiBhushan, Ph.D.

Indian Institute of Information Technology Allahabad
Allahabad, Uttar Pradesh INDIA

First Author: Sai Shirov Katta, Ph.D. (Pursuing)

Order of Authors: Sai Shirov Katta, Ph.D. (Pursuing)

Shailendra Yadav, Ph.D. (Pursuing)

Abhay Pratap Singh, Ph.D. (Pursuing)

Boddepalli SanthiBhushan, Ph.D.

Prof. Anurag Srivastava, Ph.D.

Abstract: The present work investigates a novel CNT based sensor for detection of highly toxic
phosgene gas, which is widely used as a chemical weapon. The investigation is
performed via first-principle means in the vicinity of DFT and NEGF formalisms.
Though the pristine CNT is less reactive towards the phosgene gas, the near valence
(B and N) and transition metal (Pt/Au/Pd) doped CNTs show very good reactivity, and
the sensing mechanism is guided by Van der Waals interaction based physisorption
phenomenon. The sensing mechanism is assessed with the help of various
properties/parameters that include adsorption energies, electronic natures, density of
states, charge transfer, electrical transport (I-V), recovery time and sensitivity. Au-
doped CNT offers tremendous reduction in the drive current on adsorption of phosgene
gas, which can be used as an electronic fingerprint of detection. In particular, the Pd-
doped CNT exhibited superior sensing behaviour in comparison to other considered
dopants, owing to its significant variation in the I-V, a charge transfer of 0.24e,
excellent sensitivity of 134.75%, and very less recovery time of 8.9 ns. Thus, the
transition metals (in particular Pd) doped CNTs could serve as a very good sensing
material for detection of the phosgene gas.

Suggested Reviewers: Dr. Alexandre REILY ROCHA, Ph.D.

ASSISTANT PROFESSOR, University of Sao Paulo State: Universidade Paulista
alexandre.reily@unesp.br
Dr. Rocha has great expertise in the theoretical calculations related to Condensed
Mattter Physics, Electronic Structure, and Properties of Materials, and their application
towards sensors.

Prof. Abir De Sarkar, Ph.D.

Professor and Scientist 'F', Institute of Nano Science & Technology, India
abir@inst.ac.in
Prof. Sarkar has great expertise in the field of computational physics, surface science
and sensors.

Dr. Mohammad Shahid Khan, Ph.D.

Professor, Jamia Milia Islamia (Central University), India
mskhan@jmi.ac.in
Dr. Khan has great expertise in the area of surface chemistry, sensor design, and
condensed matter physics.

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