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Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe(2) Nanotubes Using First-Principles Calculations

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(2) nanotubes (p-PdSe(2)...

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Detalles Bibliográficos
Autores principales: Tien, Nguyen Thanh, Thao, Pham Thi Bich, Dang, Nguyen Hai, Khanh, Nguyen Duy, Dien, Vo Khuong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10254547/
https://www.ncbi.nlm.nih.gov/pubmed/37299633
http://dx.doi.org/10.3390/nano13111728
Descripción
Sumario: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(2) nanotubes (p-PdSe(2) NTs). The stability and electronic properties of p-PdSe(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(2) NT, (6 × 6) p-PdSe(2) NT, (7 × 7) p-PdSe(2) NT, and (8 × 8) p-PdSe(2) NT are indirect bandgap semiconductors, while (9 × 9) p-PdSe(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(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(2) NTs, and open up potential applications in next-generation electronic devices and electromechanical sensors.