MOlecular MAterials Property Prediction Package (MOMAP) 1.0: a software package for predicting the luminescent properties and mobility of organic functional materials

ABSTRACT

MOlecular MAterials Property Prediction Package (MOMAP) is a software toolkit for molecular materials property prediction. It focuses on luminescent properties and charge mobility properties. This article contains a brief descriptive introduction of key features, theoretical models and algorithms of the software, together with examples that illustrate the performance. First, we present the theoretical models and algorithms for molecular luminescent properties calculation, which includes the excited-state radiative/non-radiative decay rate constant and the optical spectra. Then, a multi-scale simulation approach and its algorithm for the molecular charge mobility are described. This approach is based on hopping model and combines with Kinetic Monte Carlo and molecular dynamics simulations, and it is especially applicable for describing a large category of organic semiconductors, whose inter-molecular electronic coupling is much smaller than intra-molecular charge reorganisation energy.

KEYWORDS:

• Molecular materials
• luminescence
• charge transport
• first principle

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The work has been supported by the Ministry of Science and Technology of China [grant number 2017YFA0204501], [grant number 2015CB65502]; National Natural Science Foundation of China [grant number 91622121], [grant number 91333202], [grant number 21290191]; Strategic Priority Research Program of the Chinese Academy of Sciences [grant number XDB12020200].