Roll-to-roll CZTS from ab initio thermodynamics

Adam Jackson

Research output: Contribution to conferencePoster

Abstract

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.

Conference

Conference4th European Kesterite Workshop
CountryUK United Kingdom
CityBerlin
Period21/11/1322/11/13

Fingerprint

thermodynamics
quantum chemistry
thermodynamic equilibrium
approximation
reagents
central processing units
isolation
mathematical models
density functional theory
harmonics
vibration
gradients
ground state
gases
temperature
energy

Keywords

  • CZTS
  • Density functional theory
  • materials chemistry
  • photovoltaics

Cite this

Jackson, A. (2013). Roll-to-roll CZTS from ab initio thermodynamics. Poster session presented at 4th European Kesterite Workshop, Berlin, UK United Kingdom.

Roll-to-roll CZTS from ab initio thermodynamics. / Jackson, Adam.

2013. Poster session presented at 4th European Kesterite Workshop, Berlin, UK United Kingdom.

Research output: Contribution to conferencePoster

Jackson, A 2013, 'Roll-to-roll CZTS from ab initio thermodynamics' 4th European Kesterite Workshop, Berlin, UK United Kingdom, 21/11/13 - 22/11/13, .
Jackson A. Roll-to-roll CZTS from ab initio thermodynamics. 2013. Poster session presented at 4th European Kesterite Workshop, Berlin, UK United Kingdom.
Jackson, Adam. / Roll-to-roll CZTS from ab initio thermodynamics. Poster session presented at 4th European Kesterite Workshop, Berlin, UK United Kingdom.
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