Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy exchange-correlation (XC) functionals. In this work, we present an efficient approach that combines deep learning tight-binding and potential models to address this challenge with ab initio fidelity. By leveraging molecular dynamics for atomic configuration sampling and deep learning-enabled rapid Hamiltonian evaluation, our approach enables large-scale simulations of temperature-dependent optical properties using advanced XC functionals (HSE, SCAN). Demonstrated on silicon and gallium arsenide across temperature 100-400 K, the method accurately captures phonon-induced bandgap renormalization and indirect/direct absorption processes which are in excellent agreement with experimental findings over five orders of magnitude. This work establishes a pathway for high-throughput investigation of electron-phonon coupled phenomena in complex materials, overcoming traditional computational limitations arising from large supercell used with computationally expensive XC-functionals.
View on arXiv@article{gu2025_2502.00798,
title={ Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors },
author={ Qiangqiang Gu and Shishir Kumar Pandey and Zhanghao Zhouyin },
journal={arXiv preprint arXiv:2502.00798},
year={ 2025 }
}