Quantitative Prediction of Charge Mobilities of π-stacked Systems by First-principles Simulation

Overview

Journal Nat Protoc

Specialties Biology
Pathology
Science

Date 2015 Mar 27

PMID 25811897

Citations 20

Authors

Wei-Qiao Deng

Lei Sun

Jin-Dou Huang

Shuo Chai

Shu-Hao Wen

Ke-Li Han

Affiliations

Soon will be listed here.

Abstract

This protocol is intended to provide chemists and physicists with a tool for predicting the charge carrier mobilities of π-stacked systems such as organic semiconductors and the DNA double helix. An experimentally determined crystal structure is required as a starting point. The simulation involves the following operations: (i) searching the crystal structure; (ii) selecting molecular monomers and dimers from the crystal structure; (iii) using density function theory (DFT) calculations to determine electronic coupling for dimers; (iv) using DFT calculations to determine self-reorganization energy of monomers; and (v) using a numerical calculation to determine the charge carrier mobility. For a single crystal structure consisting of medium-sized molecules, this protocol can be completed in ∼4 h. We have selected two case studies (a rubrene crystal and a DNA segment) as examples of how this procedure can be used.

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