Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications

• URL: http://arxiv.org/abs/2606.17329v1
• Date: Mon, 15 Jun 2026 22:21:45 GMT
• Title: Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications
• Abstract summary: Monolayer CrC2N4 emerged as a promising two-dimensional semiconductor.<n>We investigated the electronic, valley, charge-transfer, and optical properties of pristine and biaxially strained monolayer CrC2N4.<n>Results suggested monolayer CrC2N4 as a promising platform for strain-engineered valleytronic and optoelectronic device applications.
• Score: 0.0
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: Monolayer CrC2N4 recently emerged as a promising two-dimensional semiconductor, yet its spin-orbit-coupled (SOC) physics and strain-tunable optical response remained largely unexplored. Here, we investigated the electronic, valley, charge-transfer, and optical properties of pristine and biaxially strained monolayer CrC2N4 using first-principles calculations. The monolayer exhibited a direct band gap at the K/K' valleys. SOC produced valley contrasting out-of-plane spin polarization, yielding a moderate valence band spin splitting of 51.9 meV and a small conduction band spin splitting of 1.7 meV. Orbital-resolved analysis showed that the edge states were mainly governed by Cr-d and N-p hybridization, while Bader analysis indicated polar-covalent bonding through charge transfer toward N atoms. Biaxial strain in the range of -4% to +4% tuned the band gap from 1.987 to 1.421 eV and drove an indirect-to-direct gap transition near -1% strain. Tensile strain enhanced the Berry curvature and red-shifted the optical response toward the visible-near-infrared region. These results suggested monolayer CrC2N4 as a promising platform for strain-engineered valleytronic and optoelectronic device applications.

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