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