Using first-principles calculations at the density functional theory (DFT) level, we have proposed that the electric dipole, a parameter deduced from the distribution of ground or excited states, is a useful descriptor to describe and evaluate the structure-property relationship of energy materials. It helps to understand the electron kinetics in for various physics or chemistry applications, and thereby enable the manipulation of electron-photon interactions, energy/electron transfer, and material conversion processes. By developing quantum chemistry and deep learning techniques to compute the electric dipole moment, we have demonstrated it as an efficient knob to improve the rational design of photocatalyst, catalyst, solar cell, smart materials, and so on.

Energy material design based on electric dipole simulations

2019 Fall National Meeting

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