Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
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2026
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| _version_ | 1866909041880465408 |
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| author | Ahmad, Rao Uzair Khan, Fahd Sikandar Javed, Nasir |
| author_facet | Ahmad, Rao Uzair Khan, Fahd Sikandar Javed, Nasir |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_14408 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer Ahmad, Rao Uzair Khan, Fahd Sikandar Javed, Nasir Materials Science Mesoscale and Nanoscale Physics Applied Physics Chemical Physics 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. |
| title | Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer |
| topic | Materials Science Mesoscale and Nanoscale Physics Applied Physics Chemical Physics |
| url | https://arxiv.org/abs/2605.14408 |