Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
Abstract
First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure exhibits dynamic, thermal (300 K), and mechanical stability, supported by a -8.76 eV/atom cohesive energy. PBE and HSE06 functionals reveal an indirect bandgap of 0.58 eV and 2.16 eV, respectively, driven by localized Cr-3d and N-2p states. The monolayer features 15.57 static dielectric constant and maximum absorption coefficients of 0.9 X 10^6 cm-1 (visible) and 1.4 X 10^6 cm-1 (deep-UV). Semiclassical Boltzmann calculations predict an outstanding room-temperature n-type thermoelectric power factor of 3.5 x mW/mK2. For hydrogen evolution (HER), the basal plane yields a baseline hydrogen adsorption free energy (ΔGH) of 1.05 eV at the N-site. Applying +5% expansive biaxial strain improves HER kinetics, reducing ΔGH to 0.46 eV. Thus, CrSi2N4 is a resilient, tuneable candidate for waste-heat recovery, photodetectors, and sustainable electrocatalysis.
Versions
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BibTeX
@misc{ahmad2026strainenhanced,
title = {{Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer}},
author = {Rao Uzair Ahmad and Fahd Sikandar Khan and Nasir Javed},
howpublished = {arXiv},
year = {2026},
month = may,
doi = {10.48550/arxiv.2605.14408},
eprint = {2605.14408},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.14408},
}
RIS
TY - UNPB
TI - Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
AU - Rao Uzair Ahmad
AU - Fahd Sikandar Khan
AU - Nasir Javed
PY - 2026
DA - 2026/05/14
PB - arXiv
DO - 10.48550/arxiv.2605.14408
UR - https://arxiv.org/abs/2605.14408
AB - First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure exhibits dynamic, thermal (300 K), and mechanical stability, supported by a -8.76 eV/atom cohesive energy. PBE and HSE06 functionals reveal an indirect bandgap of 0.58 eV and 2.16 eV, respectively, driven by localized Cr-3d and N-2p states. The monolayer features 15.57 static dielectric constant and maximum absorption coefficients of 0.9 X 10^6 cm-1 (visible) and 1.4 X 10^6 cm-1 (deep-UV). Semiclassical Boltzmann calculations predict an outstanding room-temperature n-type thermoelectric power factor of 3.5 x mW/mK2. For hydrogen evolution (HER), the basal plane yields a baseline hydrogen adsorption free energy (ΔGH) of 1.05 eV at the N-site. Applying +5% expansive biaxial strain improves HER kinetics, reducing ΔGH to 0.46 eV. Thus, CrSi2N4 is a resilient, tuneable candidate for waste-heat recovery, photodetectors, and sustainable electrocatalysis.
ER -