If you made any changes in Pure these will be visible here soon.

Personal profile

Research interests

I use electronic structure methods and high performance computing to investigate the structural, optical and transport properties of new materials for energy generation and storage. I am particularly interested in building models that incorporate the effects of defects, disorder and heat.
 
My research interests is centred around materials used for renewable energy generation (e.g. solar cells) and storage (e.g. reusable batteries). I use Density Functional Theory (DFT) to predict the properties of these materials and link the macroscopic observables (such as open circuit voltage or thermodynamic stability) with microscopic processes (such as electron capture or electron-phonon coupling).

DFT is an ab-initio method derived from quantum mechanics and can be used to predict material properties without experimental input. The resulting atomic scale models can be used to guide experimental investigations - for example, to predict a new material with a particular target property.

When DFT is applied to crystalline materials it is usually assumed that there is perfect translational symmetry - that there are no defects (missing or extra atoms) - and that the atoms are perfectly static. However a real material always has defects, and the atomic lattice vibrates with heat. These defects and vibrations are important to understand because they can have a large impact upon the performance of a device. A large part of my research has focused on the modelling the defects and vibrations of hybrid halide perovskites, a family of materials that have become incredibly popular over the last decade as they can convert sunlight into electricity efficiently, and have the potential to form more flexible, lightweight and cheaper solar panels than those currently on the market.

 

Biography

My research uses computational chemistry, solid state physics and high-perforance computing to investigate why particular materials can efficiently generate energy from sunlight (solar cells), or repeatedly store and release energy (rechargeable batteries). I am a Vice-Chancellor’s Fellow at Northumbria University, and was previously a PhD student and post-doc in the Materials Design Group at Imperial College London.

I am a qualified teacher in post-compulsory education and currently teach research computing skills to post-graduate students and staff. As a fellow of the Software Sustainability Institute I am interested in how we can improve research practice in the computational sciences - with a focus on working openly and software publishing.

Education/Academic qualification

Materials Science, PhD, Imperial College London

1 Oct 201530 Sep 2019

Award Date: 1 Jan 2020

Teacher Training, PGCE, Birmingham City University

1 Oct 20111 Jul 2012

Award Date: 1 Jul 2012

Theoretical Physics, University of Birmingham

1 Oct 20071 Jul 2011

Award Date: 19 Jul 2011

External positions

Software Sustainability Institute

1 Mar 2019 → …

Fingerprint

Dive into the research topics where Lucy Whalley is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
  • 1 Similar Profiles

Network

Recent external collaboration on country/territory level. Dive into details by clicking on the dots or