Multifunctionality in Janus CrMCN4 (M = Si/Ge) Monolayers: Valleytronic Physics, Piezoelectric Response, and Photocatalytic Potential
Abstract
Two dimensional Janus semiconductors integrating spin-valley coupling, piezoelectricity, and tunable optical responses offer a platform for multifunctional nanodevices. Here, first-principles calculations reveal complementary composition and strain effects in CrSiCN4 and CrGeCN4 monolayers. Both are found to be nonmagnetic direct-gap semiconductors, with gaps of 1.23 and 1.09 eV using the Perdew-Burke-Ernzerhof functional including spin-orbit coupling, respectively. HSE06 hybrid-functional calculations retain the direct-gap character, yielding gaps of 1.46 eV for CrSiCN4 and 1.19 eV for CrGeCN4. Opposite out-of-plane spin character and Berry curvature emerge at K and K'. Biaxial strain reduces the respective gaps from 1.59 to 0.86 eV and 1.44 to 0.63 eV, drives direct-to-indirect transitions, and redshifts absorption while preserving valley spin contrast. CrGeCN4 exhibits larger in-plane piezoelectric response, whereas CrSiCN4 exhibits larger out-of-plane magnitude. Band-edge alignment satisfies the oxygen evolution reaction requirement but provides insufficient driving force for the hydrogen evolution reaction, motivating further strain-induced band-edge modulation toward overall water splitting. These results establish composition and strain as complementary controls for tailoring Cr-based Janus monolayers for valleytronic, optoelectronic, electromechanical, and photocatalytic applications.
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BibTeX
@misc{abir2026multifunctionality,
title = {{Multifunctionality in Janus CrMCN4 (M = Si/Ge) Monolayers: Valleytronic Physics, Piezoelectric Response, and Photocatalytic Potential}},
author = {Jubair Hossan Abir and M. R. U. S. Shapon and S. S. B. Pallab and Tanvir Khan and Raihana Shams Islam and Saleh Hasan Naqib},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.11293},
eprint = {2610.11293},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.11293},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Multifunctionality in Janus CrMCN4 (M = Si/Ge) Monolayers: Valleytronic Physics, Piezoelectric Response, and Photocatalytic Potential
AU - Jubair Hossan Abir
AU - M. R. U. S. Shapon
AU - S. S. B. Pallab
AU - Tanvir Khan
AU - Raihana Shams Islam
AU - Saleh Hasan Naqib
PY - 2026
DA - 2026/10/08
PB - arXiv
DO - 10.48550/arxiv.2610.11293
UR - https://arxiv.org/abs/2610.11293
AB - Two dimensional Janus semiconductors integrating spin-valley coupling, piezoelectricity, and tunable optical responses offer a platform for multifunctional nanodevices. Here, first-principles calculations reveal complementary composition and strain effects in CrSiCN4 and CrGeCN4 monolayers. Both are found to be nonmagnetic direct-gap semiconductors, with gaps of 1.23 and 1.09 eV using the Perdew-Burke-Ernzerhof functional including spin-orbit coupling, respectively. HSE06 hybrid-functional calculations retain the direct-gap character, yielding gaps of 1.46 eV for CrSiCN4 and 1.19 eV for CrGeCN4. Opposite out-of-plane spin character and Berry curvature emerge at K and K'. Biaxial strain reduces the respective gaps from 1.59 to 0.86 eV and 1.44 to 0.63 eV, drives direct-to-indirect transitions, and redshifts absorption while preserving valley spin contrast. CrGeCN4 exhibits larger in-plane piezoelectric response, whereas CrSiCN4 exhibits larger out-of-plane magnitude. Band-edge alignment satisfies the oxygen evolution reaction requirement but provides insufficient driving force for the hydrogen evolution reaction, motivating further strain-induced band-edge modulation toward overall water splitting. These results establish composition and strain as complementary controls for tailoring Cr-based Janus monolayers for valleytronic, optoelectronic, electromechanical, and photocatalytic applications.
ER -