### 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.

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 language | English |
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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 |
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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

## 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.