This is a repository (v1.0) of the paper:
Kun-Han Lin, Gert-Jan A. H. Wetzelaer, Paul W. M. Blom and Denis Andrienko, Virtual Screening of TADF Emitters for Single-Layer OLEDs, Frontiers in Chemistry, accepted, DOI: 10.3389/fchem.2021.800027
To construct the TADF emitters, we start with 97 potential donor and acceptor building blocks, all shown in the Figure below.
The details of construction and virtual screening can be found in our paper. The contents in the repository will be introduced as follows.
This folder contains input files for Gaussian (GAUSSIAN/), THEODORE (THEODORE/), Gromacs (GROMACS/) and VOTCA (VOTCA/) computations.
It contains two subfolders: 01_Building_Blocks and 02_TADF_emitters, containing inputs of GAUSSIAN computations for building blocks and TADF emitters. Under these two subfolders, there are several folders storing the input of different tasks:
a. Geometry optimizaion (OPT/ nN.com and aA.com for neutral and anionic geometry optimization)
b. γ-tuning (GAMMA/ gamma_nN.com, gamma_cN.com, gamma_aA.com and gamma_nA.com)
c. Excited-state computations (EXCITED_STATE/ singlet.com and triplet.com for singlet and triplet TDA-DFT computations)
In GROMACS folder, there are three input files corresponding to the three steps in generating simulated amorphous morphology and cooling:
a. Geometry optimizaion (em.mdp)
b. Heating and compressing (heating.mdp)
c. Cooling (cooling.mdp)
This folder contains output of DFT optimized structure (nN) and calculated properties for building blocks and TADF emitters. Similarly, there are two subfolders: 01_Building_Blocks and 02_TADF_emitters, containing outputs of building blocks and TADF emitters. In these subfolders:
a. .json files store the calculated properties
b. .tar.gz contain optimized neutral ground state geometry (.xyz files, for TADF emitters, optimizations are performed with PCM implicit solvent with dielctric constant = 3 )
c. VOTCA subfolder contains the output of DOS computations for electron (electron affinity) and hole (ionization energy).