Mohnish Pandey, Korina Kuhar, and Karsten W. Jacobsen
Phys. Chem. C, 2017, 121 (33), pp 17780–17786
Database contains chalcopyrite, kesterite, and wurtzite polymorphs of II–IV–V2 and III–III–V2 materials investigated for light absorption in the visible range. The data set includes stability information, band gaps, and carrier effective masses.
Mohnish Pandey, Korina Kuhar, and Karsten W. Jacobsen
Phys. Chem. C, 2017, 121 (33), pp 17780–17786
Download database: abx2.db
key |
description |
unit |
---|---|---|
Dxc |
Derivative discontinuity (GLLB-SC) |
eV |
E_hull |
Energy of the convex hull (with respect to the most stable structure) |
eV |
E_relative_perAtom |
Energy per atom (with respect to the most stable structure) |
eV |
E_uncertanty_hull |
Uncertanty of the convex hull energy |
eV |
E_uncertanty_perAtom |
Uncertanty of the total energy |
eV |
GLLB_dir |
Direct band gap (GLLB-SC) |
eV |
GLLB_ind |
Indirect band gap (GLLB-SC) |
eV |
KS_gap |
Kohn Sham band gap |
eV |
TB09_dir |
Direct band gap (TB09) |
eV |
TB09_ind |
Indirect band gap (TB09) |
eV |
lattice |
Crystal system |
|
m_e |
Effective electron mass |
m<sub>e</sub> |
m_h |
Effective hole mass |
m<sub>e</sub> |
phase |
Phase: ZB=zinckblende, WZ=wurtzite, KT=wz kesterite, ST=wz stannite, CP=zb chaclopyrite |
|
short_name |
Short chemical formula |
|
total_en |
Total energy (mBEEF) |
eV |
mBEEF energies and the corresponding uncertainties for three phases:
# creates: enthalpy.png
import numpy as np
import matplotlib.pyplot as plt
from ase.db import connect
db = connect('abx2.db')
names = sorted(row.short_name for row in db.select(phase='ST'))
x = np.arange(len(names))
plt.figure(figsize=(10, 5))
for phase, mark, color in zip(['KT', 'ST', 'CP'], 'osv', 'rbg'):
y = []
dy = []
for row in db.select(phase=phase, sort='short_name'):
y.append(row.E_relative_perAtom)
dy.append(row.E_uncertanty_perAtom)
plt.errorbar(x, y, yerr=dy, color=color, fmt=mark, label=phase)
y = []
dy = []
for row in db.select(phase='ST', sort='short_name'):
y.append(row.E_hull)
dy.append(row.E_uncertanty_hull)
plt.errorbar(x, y, yerr=dy, color='k', fmt='x', label=r'$\Delta E$')
plt.xticks(x, names, rotation=70)
for xx in x:
plt.axvline(xx + 0.5, color='lightgrey')
plt.axhline(0, color='grey')
plt.xlim(-0.5, x[-1] + 0.5)
plt.legend()
plt.ylabel(r'$E$ [eV/atom]')
plt.savefig('enthalpy.png', bbox_inches='tight')