Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors

• URL: http://arxiv.org/abs/2502.00798v2
• Date: Tue, 06 May 2025 09:49:33 GMT
• Title: Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors
• Authors: Qiangqiang Gu, Shishir Kumar Pandey, Zhanghao Zhouyin,
• Abstract summary: Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge.<n>We present an efficient approach that combines deep learning tight-binding and potential models to address this challenge with ab initio fidelity.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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