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1.
J Comput Chem ; 45(20): 1737-1743, 2024 Jul 30.
Article in English | MEDLINE | ID: mdl-38622788

ABSTRACT

We present a comprehensive investigation of the electronic properties of fluorinated monolayer violet phosphorus using first-principles calculations. Our results reveal a strong dependence of the electronic properties on the different fluorine coverages of fluorination. As the fluorine coverage increases, monolayer violet phosphorus undergoes a significant transition from a wide direct bandgap semiconductor to a narrow indirect bandgap semiconductor. Moreover, both semi-fluorinated and fully fluorinated monolayer violet phosphorus exhibit advantageous semiconducting characteristics, with a tunable bandgap of 0.50 ~ 1.04 eV under biaxial strain ranging from -6% to 6%. Notably, the fully fluorinated monolayer violet phosphorus demonstrates a higher coefficient of light absorption within the visible range. Therefore, our findings highlight the tunability of monolayer violet phosphorus properties through the absorption of various fluorine coverages, providing valuable insights for the design and development of novel semiconductor devices based on this material.

2.
ACS Nano ; 15(3): 5138-5146, 2021 Mar 23.
Article in English | MEDLINE | ID: mdl-33620212

ABSTRACT

The discovery of Dirac semimetal has stimulated bourgeoning interests for exploring exotic quantum-transport phenomena, holding great promise for manipulating the performance of photoelectric devices that are related to nontrivial band topology. Nevertheless, it still remains elusive on both the device implementation and immediate results, with some enhanced or technically applicable electronic properties signified by the Dirac fermiology. By means of Pt doping, a type-II Dirac semimetal Ir1-xPtxTe2 with protected crystal structure and tunable Fermi level has been achieved in this work. It has been envisioned that the metal-semimetal-metal device exhibits an order of magnitude performance improvement at terahertz frequency when the Fermi level is aligned with the Dirac node (i.e., x ∼ 0.3) and a room-temperature photoresponsivity of 0.52 A·W-1 at 0.12 THz and 0.45 A·W-1 at 0.3 THz, which benefited from the excitation of type-II Dirac fermions. Furthermore, van der Waals integration with Dirac semimetals exhibits superb performance with noise equivalent power less than 24 pW·Hz-0.5, rivaling the state-of-the-art detectors. Our work provides a route to explore the nontrivial topology of Dirac semimetal for addressing targeted applications in imaging and biomedical sensing across a terahertz gap.

3.
Sci Adv ; 6(36)2020 Sep.
Article in English | MEDLINE | ID: mdl-32917593

ABSTRACT

Emergent topological Dirac semimetals afford fresh pathways for optoelectronics, although device implementation has been elusive to date. Specifically, palladium ditelluride (PdTe2) combines the capabilities provided by its peculiar band structure, with topologically protected electronic states, with advantages related to the occurrence of high-mobility charge carriers and ambient stability. Here, we demonstrate large photogalvanic effects with high anisotropy at terahertz frequency in PdTe2-based devices. A responsivity of 10 A/W and a noise-equivalent power lower than 2 pW/Hz0.5 are achieved at room temperature, validating the suitability of PdTe2-based devices for applications in photosensing, polarization-sensitive detection, and large-area fast imaging. Our findings open opportunities for exploring uncooled and sensitive photoelectronic devices based on topological semimetals, especially in the highly pursuit terahertz band.

4.
Adv Mater ; 30(35): e1801556, 2018 Aug.
Article in English | MEDLINE | ID: mdl-30019415

ABSTRACT

The discovery of a new type-II Dirac semimetal in Ir1-x Ptx Te2 with optimized band structure is described. Pt dopants protect the crystal structure holding the Dirac cones and tune the Fermi level close to the Dirac point. The type-II Dirac dispersion in Ir1-x Ptx Te2 is confirmed by angle-resolved photoemission spectroscopy and first-principles calculations. Superconductivity is also observed and persists when the Fermi level aligns with the Dirac points. Ir1-x Ptx Te2 is an ideal platform for further studies on the exotic properties and potential applications of type-II DSMs, and opens up a new route for the investigation of the possible topological superconductivity and Majorana physics.

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