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

The data

• Download database: pv_pec_oqmd.db

• Browse data

Key-value pairs

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

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