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 meterscale rolltoroll operation.
Ab initio quantum chemistry calculations allow any phase of any material to be studied in isolation. By obtaining groundstate 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 FHIaims 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 rolltoroll process design.
Ab initio quantum chemistry calculations allow any phase of any material to be studied in isolation. By obtaining groundstate 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 FHIaims 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 rolltoroll process design.
Original language  English 

Publication status  Published  21 Nov 2013 
Event  4th European Kesterite Workshop  Helmholtz Zentrum, Berlin, Berlin, UK United Kingdom Duration: 21 Nov 2013 → 22 Nov 2013 
Conference
Conference  4th European Kesterite Workshop 

Country  UK United Kingdom 
City  Berlin 
Period  21/11/13 → 22/11/13 
Keywords
 CZTS
 Density functional theory
 materials chemistry
 photovoltaics
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Equipment

High Performance Computing (HPC) Facility
Steven Chapman (Manager)
University of BathFacility/equipment: Facility