DFT studies of structural, electronic and optical properties of (5,5) armchair magnesium oxide nanotubes (MgONTs)

Article Crystallography

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

Yahaya Saadu Itas et al.

Summary: This study investigates the effect of exchange-correlation on the electronic properties of SWCBNNT materials. By using different parametrizations, the study identifies the reasons for the disappearance of interface states and the asymmetric distribution of the band gap, and successfully creates a band gap in SWCBNNT. Additionally, the study finds that the P-y orbital has the largest impact on the electrical properties of SWCBNNT.

CRYSTALS (2022)

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Article Physics, Multidisciplinary

First-principles study of the contact resistance and optoelectronic properties of PdSe2/MoTe2 van der Waals heterostructure optoelectronic devices

Panke Li et al.

Summary: In this study, density functional theory (DFT) calculations were performed to investigate the contact barriers, transport properties, and light absorption characteristics of the PdSe2/MoTe2 van der Waals (vdW) heterostructure with different electrodes (Sc, Al, Ni, Pd). The results showed lower n-type Schottky barriers for Sc-PdSe2 and Pd-MoTe2. The mechanism of interlayer contact for Sc, Al-PdSe2, and Pd, Ni-MoTe2 was confirmed by analyzing interfacial dipole and charge transfer effects, as well as the hybridization of metal interface atoms with monolayer 2D material interlayer atoms. Additionally, the optical transition mechanism between the VBM of MoTe2 and the CBM of PdSe2 in the heterostructure was demonstrated. The low contact resistance and high light absorption of the PdSe2/MoTe2 heterostructure explained its excellent performance in optoelectronic devices. This work provides theoretical guidance for the design of next-generation electronic and optoelectronic devices.

CHINESE JOURNAL OF PHYSICS (2022)

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Article Physics, Multidisciplinary

Quantum computation: Algorithms and Applications

Chien-Hung Cho et al.

Summary: As the prospect of commercial quantum computers becomes more real, research in quantum algorithms is gaining attention. Quantum algorithms are important in the quest for quantum supremacy, as they exploit the strong parallelism of quantum computing to efficiently solve traditionally intractable calculation problems.

CHINESE JOURNAL OF PHYSICS (2021)

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Article Crystallography

Synthesis of Thermally Stable h-BN-CNT Hetero-Structures via Microwave Heating of Ethylene under Nickel, Iron, and Silver Catalysts

Yahaya Saadu Itas et al.

Summary: The study synthesized carbon nanotubes from neem tree material, coated them with hexagonal boron nitride, and treated them with three different transition metal nanoparticles. It found that the h-BN/CNT composite with silver nanoparticles showed higher thermal stability. DFT calculations and analysis revealed a bandgap energy of 3.4 eV for the synthesized h-BN-CNT heterostructure, indicating potential for manipulating excitons in CNTs and developing new electronic devices.

CRYSTALS (2021)

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Article Physics, Condensed Matter