PhD project: Theoretical Investigation of Pollutant Gas Sensing Using Engineered Novel 2D-Materials

About the position

PhD project: Theoretical Investigation of Pollutant Gas Sensing Using Engineered Novel 2D-Materials

The proposed project focuses on detailed theoretical investigations of Janus Transition Metal Di-chalcogenides (JTMD), an emerging aspirant of the two-dimensional (2D) material family, for highly sensitive and selective detection of different environmental pollutant gases, including NH3, NOx, SOx, and COx, (x=1, 2).

In this context, the proposed research represents the original and transformative approach by addressing the following objectives: 1.

Systematic investigation of natural out-of-plane mirror symmetry breaking and associated asymmetric charge distribution on the surface chemistry of pristine JTMD. 2.

Analysis of the effects of different chalcogen/metal vacancies and co-vacancies on the stability and surface chemistry of defective JTMD. 3.

Optimization of adsorption energy, recovery time, and charge transfer by applying a suitable external electric field in the out-of-plane direction.

The topic will be approached through density functional theory (DFT) simulation using the Atomistix Tool Kit and Vienna Ab initio Simulation Package.

Different phases of this proposed research will be arranged in work packages (WP) as follows: WP-1: Modelling of Pristine and Defective JTMD WP-2: Modelling of Doped JTMD.

The selective detection of a small concentration of environmental pollutant gases using suitably engineered nanomaterials has been a challenging research problem as it involves health, safety, and environmental concerns.

In this context, the project presents original and transformative research approaches with the following expected outcomes: 1.

Develop extensive theoretical understanding and, design/model JTMDs with different defects, doping/co-doping, emphasizing the chemical, electronic, and molecular adsorption properties. 2.

Analyze the transduction mechanism of molecular adsorption in JTMD in the presence of co-doping, doping concentration variation, and relative position of dopant in the lattice. 3.

Design highly selective and sensitive surface adsorption sites for specific gas molecules using suitable substitutional doping/co-doping strategies and subsequent optimization of molecular adsorption and charge transfer in JTMD. 4.

Develop an extensive theoretical, and design-level understanding of the interaction of the out-of-plane applied electric field with the natural asymmetric charge distribution in JTMD, as well as artificial perturbations in surface charge densities in the presence of doping and defects in the context of molecular adsorption. 5.

Extend the key findings of the research to the applications of 2D JTMDs in pressure sensing, energy storage, and optoelectronics.

What you’ll bring

• Basic understanding of crystal structures and electronic structure of materials
• Prior experience in DFT simulation and basic idea of 2D materials
• Master degree in Engineering/Technology (preferably in Electronics Engineering, Materials Engineering, Nanotechnology, or Chemical Engineering). Alternatively, Master degree in Science (preferably in Electronic Science, Material Science, Nanoscience, Chemistry, or Physics)

At a glance

Position type

PhD

Institution

BITS Pilani / RMIT

Department

Not stated

Research group

Not stated

Location

India and Australia

Supervisor / contact person

Dr. Sayan Kanungo, Dr. Ravichandar Babarao

Funding

Fully funded

Duration

Not stated

Expected start

Not stated

Vacancy reference

BITSRMIT100045

Research focus

Discipline

Materials Science, Electronics, Chemistry, Physics, Chemical Engineering

Research area

Nanomaterials, Energy storage

Methods

DFT

Software

Not stated

Dates to know

Listed on FOSS Positions

17 Sep 2026

Original advertisement date

Not stated in the source

Application deadline

Deadline not stated

Priority review date

Not stated

Last checked

17 Sep 2026

Last updated

17 Sep 2026

How to apply

Refer to the original advertisement for application instructions.

https://bitspilaniedu.com/rmit/bitsrmitphdwebsite/ResearchProjectDetail.aspx?progCode=116

Contact: sayan.kanungo@hyderabad.bits-pilani.ac.inravichandar.babarao@rmit.edu.auContact: sayan.kanungo@hyderabad.bits-pilani.ac.inContact: ravichandar.babarao@rmit.edu.au

Original sources

https://bitspilaniedu.com/rmit/bitsrmitstudentportal/PublicResources/ResearchProjectDetail?ProjectId=116 ↗

https://bitspilaniedu.com/rmit/bitsrmitphdwebsite/ResearchProjectDetail.aspx?progCode=116 ↗