Atomistic multiscale simulation of the structure and properties of an amorphous OXD-7 layer

- Conformations and electronic properties of the OXD-7 molecule were calculated.
- Multiscale atomistic simulation was used to model an amorphous OXD-7 layer.
- A scheme was proposed for simulating its microstructure and electronic properties.
- The absorption band shape and HOMO/LUMO energy distributions were calculated.