| Project Id
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BITSRMIT100045
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| Project Detail
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| Project Title
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Theoretical Investigation of Pollutant Gas Sensing Using Engineered Novel 2D-Materials
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| Senior Supervision Team (BITS)
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| Supervisor name and Title
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Dr. Sayan Kanungo
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School or Department (or company, if applicable)
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BITS PILANI, HYDERABAD CAMPUS
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Email ID
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sayan.kanungo@hyderabad.bits-pilani.ac.in
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| URL for more info
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https://www.bits-pilani.ac.in/Hyderabad/sayankanungo/Profile
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| a) Are you currently supervising a BITS or RMIT HDR student?
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NO
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| Please comment how many you are supervising
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| b) Have you supervised an offshore candidate before?
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NO
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| If no, what support structures do you have in place?
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| If yes, please elaborate
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| Senior Supervision Team (RMIT)
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| Supervisor name and Title
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Dr. Ravichandar Babarao
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School or Department (or company, if applicable)
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STEM
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Email ID
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ravichandar.babarao@rmit.edu.au
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| URL for more info
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https://www.rmit.edu.au/profiles/b/ravichandar-babarao
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| a) Are you currently supervising a BITS or RMIT HDR student?
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NO
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| Please comment how many you are supervising
|
|
| b) Have you supervised an offshore candidate before?
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NO
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| If no, what support structures do you have in place?
|
|
| If yes, please elaborate
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| Other Supervisors (BITS)
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| Supervisor name and Title
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School or Department (or company, if applicable)
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| Phone Number (Optional)
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Email ID
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| URL for more info
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| Other Supervisors (RMIT)
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| Supervisor name and Title
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School or Department (or company, if applicable)
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| Phone Number (Optional)
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Email ID
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| URL for more info
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| Field of Research (For Codes)
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| 400906 | Electronic sensors | 30.00 |
| 401807 | Nanomaterials | 40.00 |
| 510403 | Condensed matter modelling and density functional theory | 30.00 |
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| Project Description
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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 molecular adsorption and charge transfer by introducing suitable substitutional doping/co-doping strategies. 4. 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. WP-3: Molecular Adsorption in Doped JTMD. WP-4: Electric Field Effect on Molecular Adsorption. WP-5: Benchmarking.
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| Project Deliverable/Outcomes
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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. Produce trained manpower in the domain of nanotechnology and material science. 6. Extend the key findings of the research to the applications of 2D JTMDs in pressure sensing, energy storage, and optoelectronics.
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| Research Impact Themes
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| SUSTAINABLE DEVELOPMENT AND ENVIRONMENT
| CIRCULAR ECONOMY, CLIMATE CHANGE AND DECREASED URBAN POLLUTION |
| ADVANCED MATERIALS, MANUFACTURING AND FABRICATION | NOVEL MATERIALS |
| ENHANCED LIVABILITY AND URBAN FUTURES | URBAN ENVIRONMENTS AND SMART CITIES, WATER STEWARDSHIP AND EFFECTIVE WATER USE |
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| Which RMIT Sustainable Development Goal (SDG) does your project align to
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GOOD HEALTH AND WELLBEING
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| Which RMIT Enabling Impact Platform (EIP) does your project align to
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ADVANCED MATERIALS, MANUFACTURING AND FABRICATION
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| Which RMIT Program code will this project sit under?
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DR229 PhD (AppliedChemistry)
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| Student Capabilities and Qualifications
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Basic understanding of crystal structures and electronic structure of materials
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Prior experience in DFT simulation and basic idea of 2D materials
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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)
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| Preferred discipline of Student
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| Chemistry, Electrochemistry, Medicinal Chemistry, Coputational Chemistry, Colloids, Surface Chemistry, Catalysis |
| Materials, Composites, Material Science, Functional Materials, Mettalurgical Engineering |
| Nanotechnology, Nanomaterials, Nanomedicine, Nanoscience |
| Physics, Condensed Matter Physics |
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