PhD Scholarship: Electronic Transport Properties of 2D Materials: Theory and Ab Initio Calculations

Qualification: Doctor of Philosophy in Engineering (PhD)

Start date: 3rd October 2023

Funding for: UK Students for 3.5 years

Supervisors: Professor Neophytos Neophytou

Project Description:

Two-Dimensional (2D) materials offer exciting potential for electronic, thermoelectric, optical, chemical, biomedical, and many more applications. The realization of graphene a few years ago provided the initial step to realize a plethora of 2D materials such as transition metal dichalcogenides (e.g. WS2, MoS2, MoSe2, MoTe2, etc.), group IVA-VA compounds (e.g. SnSe, GeSe, SnS, etc.), and many more. The search for even more 2D materials, their stacked combinations and their property engineering is accelerating. These atomically thin materials have already demonstrated exciting properties such as high electron mobilities (i.e. phosphorene mobility is 10x compared to Si), high thermal conductivities, and even topological edge states with close to ballistic transport and anomalous responses and offer functionality that cannot be achieved in bulk.
This project uses first-principles calculations and develops theories and methods for extracting electronic transport properties of 2D materials and stacks of 2D materials, targeting applications in electronics, spintronics, thermoelectric, sensing, etc. It uses a series of computational tools, such as density functional theory (DFT) and linear scaling DFT for electronic structures and density functional perturbation theory (DFPT) for scattering rates. It then uses Boltzmann transport for its mobility and transport properties. We are particularly interested in i) developing robust theory for electronic properties of 2D materials, ii) identifying materials with high mobilities to be further tested using device simulation tools, and iii) exploring anomalous topological responses for spintronics and valleytronics.

The expected candidate must be interested in theoretical methods and code development and have an undergraduate degree in physics or materials science/engineering. An MSc in these fields will be a plus. The post is open for UK applicants. For more information, contact n.neophytou@warwick.ac.uk.

Scholarship:

The award will cover the full tuition fees at the UK student rate plus a stipend of £18,200 per annum for 3.5 years of full-time study.

Eligibility:

Candidates should be eligible for home fees, and the ideal applicant for the post would have an undergraduate or preferably an MSc degree in Physics, Materials, or Electronics Engineering and experience or interest in programming. Overseas students are welcome to apply but must meet the difference.

How to apply:

Candidates should submit a formal application; details of how to do so can be found here https://warwick.ac.uk/fac/sci/eng/postgraduate/applypgr/ 

In the application form funding section, enter Source: NN-2d

If you have any questions or would like more information about this project, please contact Professor Neophytos Neophytou 

The University of Warwick provides an inclusive working and learning environment, recognising and respecting every individual’s differences. We welcome applications from individuals who identify with any of the protected characteristics defined by the Equality Act 2010.

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