Group Openings

  • (PhD studentship) Materials modelling of electron trapping in lithium ion batteries under the supervision of Prof. Aron Walsh (Imperial College) and Prof. Clare Grey (Cambridge) with funding from the Faraday Institution. Open to UK or EU students that meet eligibility requirements.

Preprints

  • “Quick-start guide for first-principles modelling of semiconductor interfaces” arXiv (2018) #defects #perovskites

  • “Acoustic Phonon Lifetimes Limit Thermal Transport in Methylammonium Lead Iodide” arXiv (2018) #solar #perovskites

  • “Thermodynamically Limited Cu-Zn Order in Cu2ZnSnS4 from Monte Carlo Simulations” ChemRxiv (2018) #solar #czts

  • “Donor and Acceptor Characteristics of Native Point Defects in GaN” arXiv (2018) #defects

  • “Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias” arXiv (2018) #phonons #2d

  • “Local Strain Heterogeneity Influences the Optoelectronic Properties of Halide Perovskites” arXiv (2018) #solar #perovskites

October 2018

September 2018

  • “The 2018 Materials by Design Roadmap” Journal of Physics D: Applied Physics (2018) #design

  • “Giant Electron−Phonon Coupling and Deep Conduction Band Resonance in Metal Halide Double Perovskite” ACS Nano (2018) #solar #perovskites

  • “Heterometallic perovskite-type metal–organic framework with an ammonium cation: structure, phonons, and optical response of [NH4]Na0.5CrxAl0.5−x(HCOO)3 (x = 0, 0.025 and 0.5)” PCCP (2018) #mofs

August 2018

July 2018

  • “Machine learning for molecular and materials science” Nature (2018) #design

  • “Taking control of ion transport in halide perovskite solar cells” ACS Energy Letters (2018) #solar #perovskites

June 2018

May 2018

  • “Deep vs shallow nature of oxygen vacancies and consequent n-type carrier concentrations in transparent conducting oxides” Physical Review Materials (2018) #oxides

  • “Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells” Applied Physics Letters (2018) #solar #czts

April 2018

March 2018

February 2018

January 2018

  • “Computer-aided design of metal chalcohalide semiconductors: From chemical composition to crystal structure” Chemical Science (2018) #design

  • “Influence of water intercalation and hydration on chemical decomposition and ion transport in methylammonium lead halide perovskites” Journal of Materials Chemistry A (2018) #solar #perovskites

  • “Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors” Physical Review Materials (2018) #solar #czts

December 2017

November 2017

  • “H‐Center and V‐Center Defects in Hybrid Halide Perovskites” ACS Energy Letters (2017) #solar #perovskites

  • “Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS-CsPbBr3 Interface” Journal of Physical Chemistry C (2017) #solar #perovskites

  • “Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy” Applied Physics Letters (2017) #solar #perovskites

October 2017

  • “Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells” ACS Energy Letters (2017) #solar #perovskites

  • “Revisiting the Incorporation of Ti(IV) in UiO-type Metal–Organic Frameworks: Metal Exchange versus Grafting and Their Implications on Photocatalysis” Chemistry of Materials (2017) #mofs

September 2017

August 2017

July 2017

June 2017

May 2017

April 2017

March 2017

February 2017

January 2017

December 2016