First Principles Studies of Photoluminescence of Functional Materials*

In order to predict the opto-electronic properties of several classes of functional materials, an accurate description of absorption and photoluminescence processes is necessary. Building on our previous work on calculations of absorption spectra from first principles [1], we present a method to compute photoluminescence spectra based on the solution of the generalized quantum Liouville equation, including electron-phonon interaction [2]. We present results for the photoluminescence spectra of organic/inorganic perovskites and of optically controllable defects in semiconductors.
[1] Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi, and Giulia Galli. Phys. Rev. Lett. 122, 237402 (2019)
[2] Ryan L. McAvoy, Marco Govoni, and Giulia Galli. J. Chem. Theory. Comp. 2018, 14, 12, 6269-6275.