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- Title
First-principles calculations to investigate optoelectronic and thermodynamic properties of new 1T'-RuOsSe<sub>2</sub> hybrid monolayer.
- Authors
Bittencourt, L. R. P.; Santos, W. O.; Moucherek, F. M. O.; Moreira, E.; Barbosa, L. S.; Azevedo, D. L.
- Abstract
The electronic band structure, density of states, optical absorption, phonon spectrum, stability, and thermodynamic properties of 1T'-phase RuOsSe2 hybrid monolayer were systematically studied using ab initio calculations based on Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT) within the generalized gradient approximation (GGA) and the HSE06 functional of hybrid correlation–exchange. Indirect bandgaps E g = 0. 6 8 eV and E g = 1. 2 3 eV were obtained within the calculation level GGA-PBE and HSE06. The investigation of optical absorption shows that the RuOsSe2 monolayer exhibits a significant absorption in the ultraviolet and visible regions of the electromagnetic spectrum. Thermodynamic potentials and specific heat at constant volume were calculated, of which dependence on the temperature is discussed. We predict a new RuOsSe2 monolayer from the 1T' phase that could potentially be synthesized for future electronic devices and bring potential technological applications.
- Subjects
THERMODYNAMICS; AB-initio calculations; MONOMOLECULAR films; DENSITY functional theory; ELECTRONIC band structure; THERMODYNAMIC potentials; SPECIFIC heat
- Publication
International Journal of Modern Physics C: Computational Physics & Physical Computation, 2024, Vol 35, Issue 1, p1
- ISSN
0129-1831
- Publication type
Article
- DOI
10.1142/S0129183124500013