FHI-aims and VASP simulations for the bulk, thin film and monolayer phases of the molecular semiconductor dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (DNTT)

Supplementary data including all input and output files of VASP and FHI-aims geometry optimizations and phonon calculations are provided. For detailed descriptions and clearer results, please consult the main paper in Chemsityr of Materials and its supplementary materials.

Abbreviations used in folder names:

DNTT = dinaphtothienothiophene
BP = bulk phase
TFP = thin film phase
PRE = pre-optimized
FCO = full cell optimization
EXP = experimental guess
AO = atomic optimization

The zip-file FHI-aims contains the AIMS geometry optimizations in which the atomic positions and unit cells were simultaneously optimized. on eof the entries contains an optimization of the bulk phase with accurate settings as specified in the Methods section of the paper. The others refer to optimization of the thin-film phase with different starting geometries (EXP refers to the starting geometry with experimentally guessed lattice constants; EXP_rotated to the same unit cell but with one molecule rotated by 18ß°, PRE - the unit cell obtained in the pre-optimization as described in the Supporting Information and -FCO-VASP a starting geometry that was the outcome of a full VASP geometry optimization).

The zip-file VASP-zip contains the calculations in which for the unit cell parameters optimized with accurate settings in AIMS the atomic positions were optimized with VASP (as a prerequisite for vibrational simulations in VASP) . The second set of data are the phonon calculations perfromed by VASP.