Roll-to-roll CZTS from ab initio thermodynamics

Adam Jackson

Research output: Contribution to conferencePoster

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Promising laboratory performances are attracting industrial attention for kesterites such as Cu2ZnSnS4. However, experiments are fragmented over a wide range of processes, reagents and conditions; an ideal industrial process is simple, controllable and can be applied to meter-scale roll-to-roll operation.

Ab initio quantum chemistry calculations allow any phase of any material to be studied in isolation. By obtaining ground-state and vibrational properties the equilibrium thermodynamics of formation reactions can be modelled over arbitrary conditions. Energies are computed using density functional theory with the PBEsol generalised gradient approximation (GGA), and vibrations are modelled within the harmonic approximation. The FHI-aims code is preferred as it scales well across thousands of processors for large systems, making effective use of modern computing architectures. Local, numerically tabulated basis sets are used for both molecular and periodic calculations, allowing gases to be treated in the same framework as solids. The resulting data is used to form mathematical models of chemical potentials (and hence equilibrium rections) as a function of temperature and pressure. The goal is to create a set of useful data and models for roll-to-roll process design.
Original languageEnglish
Publication statusPublished - 21 Nov 2013
Event4th European Kesterite Workshop - Helmholtz Zentrum, Berlin, Berlin, UK United Kingdom
Duration: 21 Nov 201322 Nov 2013


Conference4th European Kesterite Workshop
Country/TerritoryUK United Kingdom


  • CZTS
  • Density functional theory
  • materials chemistry
  • photovoltaics


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