Formula:

C16 H12 O2 S9

Crystal density:

1.75 g/cc

Color:

orange

OMDB ID:

25475

COD ID:

7218268

Publication details:

A structural investigation of novel thiophene-functionalized BEDT-TTF donors for application as organic field-effect transistors

Publisher:

CrystEngComm, 2014, vol: 16, page: 10235

Version History:

No changes

Crystallographic Information

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a 6.5563(5)
b 9.9629(8)
c 16.1326(13)
α 105.019(2)
β 96.449(2)
γ 97.549(2)
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Symmetry properties

Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Space group IT number 2

Band structure and density of states

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* Warning! DFT is not very accurate in estimation of band gaps and tends to underestimate them.
Indirect band gap DFT GGA* (eV) 1.0647
Magnetization density (μB/Å3) 0
Effective light hole mass (me)  2.72
Effective heavy hole mass (me)  2.72
Effective electron mass (me)  12.76
Special points in the Brillouin zone
Density of states filters
Specie l m

Input files for DFT calculations (VASP)

Self-consistent
INCAR.gz POSCAR.gz KPOINTS.gz
Band structure
INCAR.gz POSCAR.gz KPOINTS.gz
Density of states
INCAR.gz POSCAR.gz KPOINTS.gz

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