• Accepted Paper

Coherent phonons in photoexcited semiconductors from first principles

Yuhui Qiu, Rong-Tian Pang, Meng-Xue Guan, and Jin-Jian Zhou

Phys. Rev. B - Accepted 15 October, 2026

DOI: https://doi.org/10.1103/k283-ts25

Abstract

Coherent phonons are phase-locked lattice vibrations that provide a sensitive probe of nonequilibrium dynamics in materials. Existing first-principles equation-of-motion (EOM) approaches have successfully described coherent phonons in metals and semimetals, but their extension to semiconductors requires treating the long-lived electron–hole plasma created by above-gap excitation. Here we extend the first-principles EOM framework to photoexcited semiconductors by incorporating the residual plasma force that shifts the lattice equilibrium together with the plasma-induced renormalization of the electronic structure. For monolayer MoTe2, the calculated carrier-density-dependent Te displacement agrees with constrained density-functional perturbation theory only when the renormalized band structure is included. We then show that increasing the photoexcited carrier density enhances both the initial total force and the plasma-shifted equilibrium position of the A1g mode, producing larger coherent lattice oscillations. This density-controlled response appears in both the atomic displacement and the coherent-phonon-induced band renormalization, providing complementary signatures for ultrafast reflectivity and time- and angle-resolved photoemission spectroscopy.

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