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Computational modelling of materials for energy applications

  • Full or part time
  • Application Deadline
    Thursday, January 31, 2019
  • Funded PhD Project (Students Worldwide)
    Funded PhD Project (Students Worldwide)

Project Description

A fully funded PhD studentship is now available within the Department of Physics at the University of York.

The development of advanced materials for applications in rechargeable batteries, solar cells and photocatalysts is the key to accelerating the uptake of renewable energy technologies. First principles methods that predict the structure and properties of materials using quantum mechanics are playing an increasingly important role in materials discovery and optimisation in this field. However, real materials are not perfect. They are often structured at the nanoscale and contain a range of defects which affect performance. The development of first principles methods that can predict the properties of materials including realistic features is therefore of utmost importance.

In this project you will develop and apply theoretical approaches to model the structural, thermodynamic and electronic properties of a range of energy materials using density functional theory (DFT). Specifically you will consider the effects of complex defects such as grain boundaries in next generation solar absorber materials (e.g. lead-halide perovskites and CZTS), photocatalysts and batteries. These predictions will be used to guide experimental work towards synthesis of materials with improved efficiency.

The project will be supervised by Dr Keith McKenna and you will join an active group with materials modelling research spanning a number of areas including energy materials, nanoelectronics and magnetism (http://www-users.york.ac.uk/~km816/). Our group provides a friendly and supportive environment for learning the technical skills needed in the project. You will also benefit from an extensive package of training in wider research and transferable skills throughout your PhD studies.

You should have (or be close to obtaining) a good masters degree in Physics, Chemistry or related Physical Science (1 or 2:1). Good computational skills and experience in computer simulation would also be an advantage. However, the most important qualities to be successful in the project are curiosity, enthusiasm, good communication skills and an ability to learn new ideas and techniques.


Informal enquiries are welcome and can be made to Dr Keith McKenna ().

Funding Notes

The start date for the PhD studentship is flexible (any date up to October 2019 is possible) and applications will be considered until a suitable candidate is identified. The three-year studentship on offer provides a yearly stipend at the research council recommended level (£14,777 for 2018-2019). The studentship also covers fees for UK students. Fees may also be covered for exceptional EU or overseas candidates - please email for details.

Related Subjects

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