Curriculum Vitae

Suzanne K. Wallace

Referees

Prof. Aron Walsh, Chair in Materials Design, Imperial College London, email: a.walsh@imperial.ac.uk
Prof. Volker Blum, Associate Professor, Duke University, email: volker.blum@duke.edu
Prof. David Mitzi, Simon Family Professor, Duke University, email: david.mitzi@duke.edu
Dr. Stephan Lany, Senior Scientist, National Renewable Energy Laboratory, email: Stephan.Lany@nrel.gov

Research Interests and background

I am currently over halfway through an integrated PhD in Sustainable Chemical Technologies, which is based at the University of Bath and Imperial College London. My primary research focus is to use materials modelling to develop fundamental understanding of materials for photovoltaic devices. I have a keen interest in using Science and advances in technology to progress the world towards a more sustainable future. During my PhD I have received diverse range of training courses in my first year at the Centre for Doctoral Training in Sustainable Chemical Technologies at the University of Bath. In addition to being part of a fairly large research group, I have benefitted from involvement in several collaborations and multi-disciplinary teams during my PhD, such as working with experimental scientists in the PVTEAM and Starcell projects to address the current shortcomings of kesterite solar cells, a 3-month collaboration visit at Duke University with the developers of the FHI-aims materials simulation software package and a 6-month placement at the National Renewable Energy Lab in the USA. I enjoy working in a multi-disciplinary environment and trying to tackle a big problem together from many different angles, enabled by the diverse range expertise of collaborators within a project.

Overview of PhD work

The title of my PhD is ‘Overcoming the efficiency bottlenecks of metal sulfide solar cells’. So far this has taken my research in two main directions. One is to use materials modelling to provide explanations for the underperformance of kesterite solar cells. The second major component has been to use materials simulations to predict the physical properties of new candidate solar absorber materials. The former so far has involved collaborative development of a code written in C for a Monte Carlo model of cation disorder in the multinary semiconductor Cu2ZnSnS4 (CZTS). The git repo can be found here. The purpose of this Monte Carlo model is to enable us to relate the atomic arrangement, and associated fluctuations in electrostatic potential, to device properties. The latter has involved using electronic structure calculations to predict optoelectronic properties of novel materials so that we may assess their likely performance in a photovoltaic device. A key motivation here is the potential to identify materials that may not suffer from the same shortcomings as kesterite solar cells or provide alternative routes to high-efficiency devices.

Publications

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite
SK Wallace, KL Svane, WP Huhn, T Zhu, DB Mitzi, V Blum, A Walsh
Sustainable Energy & Fuels 1 (6), 1339-1350

The Steady Rise of Kesterite Solar Cells
Suzanne K. Wallace, David B. Mitzi, and Aron Walsh
ACS Energy Letters 2017 2
DOI: 10.1021/acsenergylett.7b00131

Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4
J.M. Skelton, A.J. Jackson, M. Dimitrievska, S.K. Wallace, A. Walsh
APL Mater., 3 (2015), p. 41102

Facet-Dependent Electron Trapping in TiO2 Nanocrystals
Suzanne K. Wallace and Keith P. Mckenna
The Journal of Physical Chemistry C 2015 119 (4), 1913-1920
DOI: 10.1021/jp511529u

Grain Boundary Controlled Electron Mobility in Polycrystalline Titanium Dioxide
Wallace, S. K., McKenna, K. P. (2014). Adv. Mater. Interfaces, 1: 1400078. doi: 10.1002/admi.201400078

Research Experience

Placement at the National Renewable Energy Lab in the USA (6 months during PhD)
Duke University collaboration visit (3 months during PhD)
Current PhD research and involvement in collaborative projects: energymaterials, PVTEAM and STARCELL
Two undergraduate summer research projects at the Univeristy of York (Nuffield foundation supported)

Education

2017-present, Imperial College London (visitor status)

2015-present, The University of Bath
Doctor of Philosophy in Sustainable Chemical Technologies

2014-2015, The University of Bath
Master of Research in Sustainable Chemical Technologies
Achieved a distinction and project prize for research projects

2010-2014, The University of York
Master of Physics in Theoretical Physics with first class honours (with distinction)

Overall average: 83%
Prizes

Cantor Book Prize 2011 for the best overall first-year performance in the Physics department
MPhys Goodwin Project Prize awarded for best final year MPhys project in Physics
Joint winner of the Oliver Heavens’ Prize for best overall MPhys degree performance in Physics

Social Engagement

Physics Outreach Program during undergraduate degree at the Univeristy of York
MRes public engagement training: Delivered exhibits at Bath Taps into Science and Cheltenham Science Festival, achieved 84% for public engagement module
Organised CompChem study group during some of my time at Bath (attended by Postdocs and PhD students)
Selected to be a volunteer at the Royal Society Summer Science Exhibition 2017
Designed a small project and assisted in mentoring a visiting secondary school student on work experience placement at Imperial College London, July 2017
Mentored in the 2017 MRS Fall Meeting Broadening Participation in Materials Undergraduate Student Program
Involvement in Imperial College London's `codeclub' outreach, July 2017

(Selected) Conferences and Workshops Attended

EMRS May 2015: oral presenation
IUMRS-ICAM October 2015: oral presenation
APS March Meeting 2016: oral presenation
PVSAT-12 April 2016: oral and poster presenation
Frontiers of Multi-scale Modeling in Materials, Energy & Catalysis June 2016: oral presenation
EMRS May 2017: oral presenation
SuperSolar Technical Meeting, Oxford June 2017: oral presenation
MRS Fall Meeting 2017: oral presenation

Workshops:

Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, July 2015
CAMD summer school 2016: Electronic Structure Theory and Materials Design, August 2016
Workshop on Charge Trapping Defects in Semiconductors and Insulators, March 2017
Imperial College London HPC courses: Bash shell scripting and compiling and linking with make, February 2017
Archer training course: Shared-Memory Programming with OpenMP, March 2018

Computing skills:

General:

LaTeX
Microsoft office
Linux, Mac
Use of various HPC facilities: UK national facilities HECToR and ARCHER, STFC Hartree Centre, National Renewable Energy Laboratory and smaller University or research group clusters

Programming languages

Python
Bash shell scripting
C (some experience)
FORTRAN (some experience)

Scientific calculation packages

FHI-aims
VASP
GULP
CASTEP (some experience during undergraduate education)
Metadise (some experience during undergraduate research project)