Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications
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.
Versions
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BibTeX
@misc{samrat2026robust,
title = {{Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications}},
author = {Md. Samrat and Vivek Chowdhury and Sake Wang and Ahmed Zubair},
howpublished = {arXiv},
year = {2026},
month = jun,
doi = {10.48550/arxiv.2606.17329},
eprint = {2606.17329},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2606.17329},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Robust Spin Splitting and Strain-Controlled Optical Response in Monolayer CrC2N4 for Valleytronic and Optoelectronic Applications
AU - Md. Samrat
AU - Vivek Chowdhury
AU - Sake Wang
AU - Ahmed Zubair
PY - 2026
DA - 2026/06/15
PB - arXiv
DO - 10.48550/arxiv.2606.17329
UR - https://arxiv.org/abs/2606.17329
AB - 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.
ER -