/Tag: ZrSe3

Emergence of conduction band-induced semiconductor-to-metal transition in ZrSe2 through Hf substitution. (arXiv:1812.00157v1 [cond-mat.mtrl-sci])

2018-12-04T02:29:16+00:00December 4th, 2018|Categories: Publications|Tags: , |

Two-dimensional (2D) layered materials are very important and versatile platform for exploring novel electronic properties in different phases. The chemical doping in two-dimensional (2D) layered materials can engineer the electronic structure with useful physical properties which are distinct in comparison with the pristine one. Herein, we employed angle-resolved photoemission spectroscopy (ARPES) combined with first-principles density functional theory (DFT) calculations, to show the possible phase engineering of ZrSe2 via Hafnium (Hf) atoms substitution, which manifests a semiconducting-to-metallic transition. The emergence of conduction band at high symmetry M point around the Brillouin zone boundary due to extra charge doping, clearly demonstrates the conceivable evidence of semiconductor to metal transition in ZrSe2, through Hf substitution (about 12.5 percent) at room temperature. Similarly, the electrical resistance measurements further revealed the decrease of resistance with increasing temperature for ZrSe2 that confirms the semiconducting behavior, while the resistance increases with increasing temperature for Hf doped ZrSe2 that in an indication of the metallic behavior. This study further demonstrates the possibility of the band gap engineering through heavily doped metal in 2D materials thereby modulating the electronic properties of layered materials for next-generation electronic applications.

Published in: "arXiv Material Science".

Localized Surface Plasmon Resonance on Two-Dimensional HfSe2 and ZrSe2. (arXiv:1810.04829v1 [cond-mat.mtrl-sci])

2018-10-12T02:29:39+00:00October 12th, 2018|Categories: Publications|Tags: , , , |

HfSe2 and ZrSe2 are newly discovered two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) with promising properties for future nanoelectronics and optoelectronics. We theoretically revealed the electronic and optical properties of these two emerging 2D semiconductors, and evaluated their performance for the application of localized surface plasmon resonance (LSPR) at extreme conditions: in-plane direction versus out-of-plane direction and monolayer versus multilayer. First, the energy band structure and dielectric constants were calculated for both the monolayer and multilayer structures using Kohn-Sham density functional theory (KS-DFT) with van der Waals (vdW) corrections. A parallel-band effect observed in the monolayer band structure indicates a strong light-matter interaction. Then, based on the calculated dielectric constants, the performance of the LSPR excited by Au sphere nanoparticles (NPs) was quantitatively characterized, including polarizability, scattering and absorption cross-sections, and radiative efficiency using Mie theory. For the multilayer HfSe2 and ZrSe2, the LSPR showed very comparable intensities in both the in-plane and out-of-plane directions, suggesting an isotropy-like light-matter interaction. In a comparison, the LSPR excited on the monolayer HfSe2 and ZrSe2 was clearly observed in the in-plane direction but effectively suppressed in the out-of-plane direction due to the unique anisotropic nature. In addition to this extraordinary anisotropy-to-isotropy transition as the layer number increases, a red-shift of the LSPR wavelength was also found. Our work has predicated the thickness-dependent anisotropic light-matter interaction on the emerging 2D semiconducting HfSe2 and ZrSe2, which holds great potential for broad optoelectronic applications such as sensing and energy conversion.

Published in: "arXiv Material Science".

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