Screening for PV and PEC materials using the OQMD database

Korina Kuhar, Mohnish Pandey, Kristian Sommer Thygesen, Karsten Wedel Jacobsen

High-Throughput Computational Assessment of Previously Synthesized Semiconductors for Photovoltaic and Photoelectrochemical Devices.

ACS Energy Lett., 2018, 3 (2), pp 436–446

Key-value pairs

key description unit
Dxc Derivative discontinuity (GLLB-SC) eV
GLLB_dir Direct band gap (GLLB-SC) eV
GLLB_ind Indirect band gap (GLLB-SC) eV
PBE_gap Band gap (PBE) eV
defect_tolerant Defect tolerant  
icsd ICSD number  
lattice Crystal system  
m_e Effective electron mass \(m_e\)
m_h Effective hole mass \(m_e\)
magnetic Magnetic  
ntypes Number of species  
spacegroup Space group  

Example

Select rows:

$ ase db pv_pec_oqmd.db "0.1<=PBE_gap<=2" -n
1629 rows
$ ase db pv_pec_oqmd.db "0.1<=PBE_gap<=2,magnetic=0" -n
929 rows
$ ase db pv_pec_oqmd.db "0.1<=PBE_gap<=2,magnetic=0,0.5<GLLB_ind<2.5" -n
519 rows
$ ase db pv_pec_oqmd.db "0.1<=PBE_gap<=2,magnetic=0,0.5<GLLB_ind<2.5,m_e<1,m_h<1" -n
222 rows
$ ase db pv_pec_oqmd.db "0.1<=PBE_gap<=2,magnetic=0,0.5<GLLB_ind<2.5,m_e<1,m_h<1,defect_tolerant=1" -n
74 rows

Same thing in Python:

# creates: table1.csv
import ase.db

db = ase.db.connect('pv_pec_oqmd.db')

rows = list(db.select('0.1<=PBE_gap<=2'))
n1 = len(rows)
rows = [row for row in rows if not row.magnetic]
n2 = len(rows)
rows = [row for row in rows if 0.5 < row.GLLB_ind < 2.5]
n3 = len(rows)
rows = [row for row in rows
        if 'm_e' in row and row.m_e < 1 and row.m_h < 1]
n4 = len(rows)
rows = [row for row in rows if row.defect_tolerant]
n5 = len(rows)

assert (n1, n2, n3, n4, n5) == (1629, 929, 519, 222, 74)

with open('table1.csv', 'w') as fd:
    print('formula, GLLB_ind, GLLB_dir, m_e, m_h', file=fd)
    for row in sorted(rows, key=lambda row: row.GLLB_ind):
        print('{}, {:.2f}, {:.2f}, {:.2f}, {:.2f}'
              .format(row.formula,
                      row.GLLB_ind, row.GLLB_dir,
                      row.m_e, row.m_h), file=fd)
formula GLLB_ind GLLB_dir m_e m_h
Li12Na4Si24 0.54 0.60 0.41 0.31
B12S 0.58 0.75 0.29 0.40
Zr4I8 0.59 0.71 0.37 0.91
Cu2I2 0.60 1.39 0.36 0.71
Li28Rb4Ge32 0.61 0.67 0.48 0.71
SrZrN2 0.65 1.31 0.32 0.26
Mg8Si4 0.66 0.66 0.57 0.19
Mg2Ge 0.75 1.67 0.22 0.08
Cs2SnI6 0.77 0.77 0.26 0.83
Sr8Ge16 0.83 1.01 0.48 0.52
Cu4Ge2S6 0.87 0.87 0.16 0.26
Ba4Ca4Sn4 0.88 0.88 0.73 0.34
KZnSb 0.89 1.01 0.09 0.06
K2Mo6O18 0.89 0.96 0.80 0.64
Zr2I2N2 0.92 0.92 0.36 0.29
Ba10Sb8 0.94 1.27 0.36 0.66
Cu8S4 0.95 0.95 0.15 0.26
CsSnBr3 0.99 0.99 0.08 0.09
RbGeI3 1.00 1.00 0.07 0.09
ZrSe2 1.06 1.91 0.28 0.28
Sr12Ge4O4 1.06 1.06 0.17 0.10
Ba6P8 1.07 1.07 0.97 0.95
Sr8Ge4 1.08 1.08 0.61 0.13
Mg3Sb2 1.10 1.91 0.23 0.10
Cu16Se12Si2 1.13 1.15 0.19 0.46
Sr12O4Si4 1.14 1.14 0.19 0.14
Cu4O2 1.16 1.16 0.78 0.25
Cu12Sb4Se12 1.22 1.27 0.44 0.52
CsSnI3 1.23 1.23 0.06 0.10
NaNbN2 1.29 1.94 0.52 0.23
Ca4Li4Sb4 1.36 1.36 0.40 0.13
Cu4Sb4Se8 1.39 1.59 0.56 0.77
Zn4Se8 1.41 1.65 0.57 0.20
Rb16Sn16 1.43 1.43 0.28 0.62
Cu2K2Se2 1.44 1.44 0.13 0.10
Al4Sr12Sb12 1.47 1.47 0.44 0.59
Cu3N 1.49 2.04 0.21 0.23
LiZnN 1.52 1.52 0.16 0.13
Nb2I10 1.54 1.59 0.37 0.85
Li8P8 1.56 1.84 0.58 0.42
Sr3NSb 1.63 1.63 0.18 0.19
Li2Sr2N2 1.64 2.19 0.28 0.92
Cu6K2S4 1.67 1.74 0.40 0.36
Al2Rb12Sb6 1.71 1.79 0.24 0.95
Ba12Sn4P12 1.78 1.80 0.47 0.32
Cs12Ga2Sb6 1.84 1.94 0.29 0.99
Cs2Sn2I6 1.88 1.88 0.09 0.12
K4P6 1.89 1.91 0.99 0.79
Cs4Cu4Se16 1.94 2.01 0.26 0.48
BaLiP 1.98 1.98 0.16 0.16
Ga4Se6 2.02 2.02 0.16 0.21
K2Sn2O3 2.04 2.04 0.15 0.22
Ba6N2Sb2 2.05 2.05 0.25 0.18
Li2NaSb 2.09 3.38 0.24 0.13
Al2Cs12Sb6 2.11 2.21 0.28 0.91
Zr6N8 2.13 2.13 0.38 0.32
Cu2Ga2S4 2.13 2.13 0.19 0.23
Sr2S6 2.14 2.14 0.71 0.94
I8O16 2.17 2.69 0.77 0.72
Sn4P4Se12 2.20 2.33 0.68 0.72
Ba3Na3P3 2.22 2.22 0.25 0.21
LiSrP 2.29 2.59 0.65 0.38
CsCl3Ge 2.31 2.31 0.28 0.27
Ga2Sr6N6 2.31 2.37 0.27 0.62
Ba4Zr4S12 2.34 2.34 0.43 0.35
Hf6N8 2.39 2.39 0.37 0.27
Al2Cu2Se4 2.44 2.44 0.16 0.22
Ba2Zr2N4 2.45 2.45 0.28 0.38
Cs3Sb 2.45 2.75 0.23 0.76
Ca3NP 2.46 2.46 0.29 0.21
Al2MgSe4 2.47 2.47 0.21 0.38
Cs8Na8Ge16 2.48 2.51 0.51 0.35
Rb2SnBr6 2.49 2.49 0.37 0.82
Zn4S8 2.50 2.83 0.46 0.47