Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications
arXiv:2304.10855 · doi:10.1038/s41598-023-36337-4
Abstract
We present an ab initio calculation to understand electronic structures and optical properties of a tungsten carbide WC being a major component of a TiCN-based cermet. We found that the WC has a fairly low-energy plasma excitation 0.6 eV (2 m) and therefore can be a good constituent of a solar selective absorber. The evaluated figure of merit for photothermal conversion is prominently high compared to those of the other materials included in the TiCN-based cermet. The imaginary part of the dielectric function is considerably small around the zero point of the real part of the dielectric function, corresponding to the plasma excitation energy. Therefore, a clear plasma edge appeared, ensuring the high performance of the WC as the solar absorber.
arXiv comment13pages, 8 figures, 2tables
References in corpus (13)
- Maximally-localized generalized Wannier functions for composite energy bands
- Optimized norm-conserving Vanderbilt pseudopotentials
- Maximally-localized Wannier functions for entangled energy bands
- The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
- Quantum ESPRESSO toward the exascale
- Kramers-Kronig constrained variational analysis of optical spectra
- Examining the performance of refractory conductive ceramics as plasmonic materials: a theoretical approach
- Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets
- RESPACK: An ab initio tool for derivation of effective low-energy model of material
- Magnetotransport properties of the triply degenerate node topological semimetal tungsten carbide
- Generalization of the iterative perturbation theory and metal-insulator transition in multi-orbital Hubbard bands
- Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
- Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12