ChalcogenideGrowth thermodynamic modelling package

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

Prerequist

DFT calculations
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.

WMD-group/ChalcogenideGrowth