Simple Semiempirical Method for the Location Determination of HOMO and LUMO of Carbon Dots
Kaiqiang Wei, Fan Liao, Hui Huang, Mingwang Shao, Haiping Lin, Yang Liu, Zhenhui Kang
Abstract
Carbon dots (C-Dots) have many unique properties, which endow them with a promising platform from catalysis to biology applications. However, quantitative understanding of those properties of C-Dots is still a tremendous challenge, and thus an urgent task is to develop a simple theoretical prediction method to quantitatively determine the energy levels of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by a simple equation. Here, we determine the energy levels of LUMO and HOMO of C-Dots using the tight-binding method as well as the adjustment from the surface functional groups. A quantitative linear relationship between HOMO and HOMO–LUMO gap of C-Dots was obtained, which allows us to deeply understand the optical and photoelectrochemical properties.