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Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe[sub.2] Nanotubes Using First-Principles Calculations

Nanomaterials (Basel, Switzerland), 2023-05, Vol.13 (11) [Peer Reviewed Journal]

COPYRIGHT 2023 MDPI AG ;ISSN: 2079-4991 ;EISSN: 2079-4991 ;DOI: 10.3390/nano13111728

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  • Title:
    Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe[sub.2] Nanotubes Using First-Principles Calculations
  • Author: Tien, Nguyen Thanh ; Thao, Pham Thi Bich ; Dang, Nguyen Hai ; Khanh, Nguyen Duy ; Dien, Vo Khuong
  • Subjects: Analysis ; Chemical properties ; Nanotubes ; Technology application
  • Is Part Of: Nanomaterials (Basel, Switzerland), 2023-05, Vol.13 (11)
  • Description: One-dimensional (1D) novel pentagonal materials have gained significant attention as a new class of materials with unique properties that could influence future technologies. In this report, we studied the structural, electronic, and transport properties of 1D pentagonal PdSe[sub.2] nanotubes (p-PdSe[sub.2] NTs). The stability and electronic properties of p-PdSe[sub.2] NTs with different tube sizes and under uniaxial strain were investigated using density functional theory (DFT). The studied structures showed an indirect-to-direct bandgap transition with slight variation in the bandgap as the tube diameter increased. Specifically, (5 × 5) p-PdSe[sub.2] NT, (6 × 6) p-PdSe[sub.2] NT, (7 × 7) p-PdSe[sub.2] NT, and (8 × 8) p-PdSe[sub.2] NT are indirect bandgap semiconductors, while (9 × 9) p-PdSe[sub.2] NT exhibits a direct bandgap. In addition, under low uniaxial strain, the surveyed structures were stable and maintained the pentagonal ring structure. The structures were fragmented under tensile strain of 24%, and compression of −18% for sample (5 × 5) and −20% for sample (9 × 9). The electronic band structure and bandgap were strongly affected by uniaxial strain. The evolution of the bandgap vs. the strain was linear. The bandgap of p-PdSe[sub.2] NT experienced an indirect-direct-indirect or a direct-indirect-direct transition when axial strain was applied. A deformability effect in the current modulation was observed when the bias voltage ranged from about 1.4 to 2.0 V or from −1.2 to −2.0 V. Calculation of the field effect I-V characteristic showed that the on/off ratio was large with bias potentials from 1.5 to 2.0 V. This ratio increased when the inside of the nanotube contained a dielectric. The results of this investigation provide a better understanding of p-PdSe[sub.2] NTs, and open up potential applications in next-generation electronic devices and electromechanical sensors.
  • Publisher: MDPI AG
  • Language: English
  • Identifier: ISSN: 2079-4991
    EISSN: 2079-4991
    DOI: 10.3390/nano13111728
  • Source: PubMed Central
    ROAD: Directory of Open Access Scholarly Resources
    ProQuest Central
    DOAJ Directory of Open Access Journals
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