Density functional theory (DFT) combined with the Viennasimulation package (VASP) was used to investigate the electronic, magnetic, and optical properties of one-dimensional stanene nanoribbons (SnNRs) and Na, Mg, and Al-adsorbed SnNRs. The SnNRs, with a width of 10 Sn atoms and hydrogen-passivated edges, retained their hexagonal honeycomb structure after structural optimization. Both pristine and adsorbed SnNRs exhibit narrow band gap semiconducting behavior, with pristine SnNRs being non-magnetic and adsorbed SnNRs showing non-zero magnetic moments.
View Article and Find Full Text PDFPhys Chem Chem Phys
July 2024
This study addresses the effect of electron-phonon coupling (EPC) on the electro-optical properties of gated β-borophene. The focus is on how EPC influences the orbital hybridization of boron atoms, particularly within the Bariśic-Labbe-Friedel-Su-Schrieffer-Heeger framework, and considers the role of gate electrodes in this process. The results reveal a redshift in the optical spectrum only when there is positive feedback from one electrode on EPC.
View Article and Find Full Text PDFThis study investigates the optical absorption of monolayer phosphorene, focusing on its response to the electron-phonon coupling (EPC) and an electric field. Using a tight-binding Hamiltonian model based on the Barišic-Labbe-Friedel-Su-Schrieffer-Heeger model and the Kubo formula, we calculate the electronic band structure and optical absorption characteristics. The anisotropic dispersion of carriers along armchair and zigzag directions leads to distinct optical responses.
View Article and Find Full Text PDFThe recently uncovered two-dimensional materials serve as versatile building blocks for electronic devices. In this study, we methodically investigate the impact of substrate-induced strain and exchange field effects on the electronic density of states (EDOS) and electronic heat capacity (EHC) of single-layer β-borophene. Utilizing the Green's function approach, we compute these functions.
View Article and Find Full Text PDFIn this paper, we have concentrated on the orbital and hybridization effects induced by applied triaxial strain on the interband optical conductivity (IOC) of phosphorene using a two-band Hamiltonian model, linear response theory and the Kubo formula. In particular, we study the dependence of the electronic band structure and of the IOC of a phosphorene single layer on the modulus and direction of the applied triaxial strain. The triaxial strain is included in a model through the introduction of strain-dependent hopping parameters using the Harrison rule.
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