ChalcogenideGrowth thermodynamic modelling package

Contents

1. Determining the T(temperature) and P(pressure) conditions for growing chalcogenides;
2. Determining Defect concentration

Prerequist

1. DFT calculations
2. Phonopy calculations

Installation

git clone https://github.com/WMD-group/ChalcogenideGrowth.git cd ChalcogenideGrowth python setup install

Procedures

• Growth reaction path

  Reaction 1:

  BaS + ZnS --> BaZrS3 (solid state)

  Reaction 2:

  Ba + Zr + S --> BaZrS3 (S flux)

• Creating materials instances for each reactants and products in the reaction (Reaction 1 as an example).

  BZS =solid(
      name='BaZrS3',
      pbesol_energy_eV= -1079.5348,
      fu_cell=32,
      volume=3901.173919,
      phonons='phonopy_output/BaS_n.dat',
      N=5
  )
  
  BaS =solid(
      name='BaS',
      pbesol_energy_eV= -.42876562E+02,
      fu_cell=4,
      volume=257.548609,
      phonons='phonopy_output/BaS_n.dat',
      N=2
  )
  
  ZrS =solid(
      name='ZrS2',
      pbesol_energy_eV= -.22548979E+02,
      fu_cell=1,
      volume=67.175661,
      phonons='phonopy_output/ZrS_n.dat',
      N=3
  )

Examples

Example

Each material is made available as an object in the module namespace, and has methods which retrieve various properties. For example, to generate a CSV file containing the chemical potentials of a selection of phases:

import csv
import numpy as np
from materials import CZTS_kesterite, Cu, beta_Sn, alpha_Sn
from materials import Cu2S, SnS2, SnS, Sn2S3, ZnS, S2, S8

T = np.arange(400, 1200, 50)

titles = []
data = []
for material in (CZTS_kesterite, Cu, beta_Sn,
                 alpha_Sn, Cu2S, SnS2,
                 SnS, Sn2S3, ZnS, S2, S8):

    titles.append(material.name)
    data.append(list(material.mu_kJ(T, 1E5)))

# Zip and list unpacking can be used together to transpose
# a matrix expressed as a list of lists
data = zip(*data)

with open('mu_data_Jmol.csv', 'wb') as f:
    writer = csv.writer(f)
    writer.writerow(titles)
    writer.writerows(data)

Publications

BaZrS3 growth

2D Transition Metal Dichalcogenide growth

CZTS thermodynamic modelling

Research data and calculations for ab initio thermodynamic modelling of the formation and decomposition of Cu₂ZnSnS₄ (CZTS).

This repository acts as supplementary information for a 2014 publication in J. Mater. Chem. A, and is also an active project currently hosted at http://github.com/WMD-Group/CZTS-model. The releases correspond to key publication points in the project:

• report-confirmation ajjackson's 1st year PhD confirmation report. [Not public]
• v1.0 Initial submission to J. Mater. Chem. A.
• v1.2a Supporting data for publication in J. Mater. Chem. A.. Includes minor bug fixes and data for comparison with another study, with permission from Jonathan Scragg.
• thesis-submission Supporting data for ajjackson PhD thesis submission. [Initial submission is not public]

(c) Adam Jackson 2016 This code is made available under the GNU General Public Licence (GPL) v3. See the LICENSE file for the full text.