Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations.
| Title: | Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations. |
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| Authors: | Tien NT; College of Natural Sciences, Can Tho University, Can Tho 90000, Vietnam.; Thao PTB; College of Natural Sciences, Can Tho University, Can Tho 90000, Vietnam.; Dang NH; College of Natural Sciences, Can Tho University, Can Tho 90000, Vietnam.; Faculty of Fundamental Science, Nam Can Tho University, Can Tho 90000, Vietnam.; Khanh ND; High-Performance Computing Laboratory (HPC Lab), Information Technology Center, Thu Dau Mot University, Thu Dau Mot 75100, Vietnam.; Dien VK; Department of Physics, National Cheng Kung University, Tainan 701, Taiwan. |
| Source: | Nanomaterials (Basel, Switzerland) [Nanomaterials (Basel)] 2023 May 25; Vol. 13 (11). Date of Electronic Publication: 2023 May 25. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: MDPI AG Country of Publication: Switzerland NLM ID: 101610216 Publication Model: Electronic Cited Medium: Print ISSN: 2079-4991 (Print) Linking ISSN: 20794991 NLM ISO Abbreviation: Nanomaterials (Basel) Subsets: PubMed not MEDLINE |
| Imprint Name(s): | Original Publication: Basel, Switzerland : MDPI AG, [2011]- |
| Abstract: | 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 PdSe2 nanotubes (p-PdSe2 NTs). The stability and electronic properties of p-PdSe2 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-PdSe2 NT, (6 × 6) p-PdSe2 NT, (7 × 7) p-PdSe2 NT, and (8 × 8) p-PdSe2 NT are indirect bandgap semiconductors, while (9 × 9) p-PdSe2 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-PdSe2 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-PdSe2 NTs, and open up potential applications in next-generation electronic devices and electromechanical sensors. |
| References: | Science. 2004 Oct 22;306(5696):666-9. (PMID: 15499015); RSC Adv. 2022 Apr 27;12(20):12806-12822. (PMID: 35496334); Sci Rep. 2022 Feb 22;12(1):2964. (PMID: 35194055); ACS Nano. 2020 Feb 25;14(2):1951-1957. (PMID: 32023412); Nanomaterials (Basel). 2023 May 25;13(11):. (PMID: 37299633); Sci Rep. 2018 Feb 9;8(1):2764. (PMID: 29426886); Nat Nanotechnol. 2012 Apr 29;7(5):283-95. (PMID: 22543427); Chemistry. 2017 Oct 4;23(55):13612-13616. (PMID: 28787095); Phys Chem Chem Phys. 2012 Oct 5;14(37):13035-40. (PMID: 22911017); Science. 2016 Sep 16;353(6305):1268-72. (PMID: 27634531); Phys Chem Chem Phys. 2020 Apr 29;22(16):8289-8295. (PMID: 32285892); Nature. 2003 Aug 7;424(6949):654-7. (PMID: 12904787); J Am Chem Soc. 2019 Jun 5;141(22):8928-8936. (PMID: 31090414); Nanoscale. 2017 Dec 14;9(48):19310-19317. (PMID: 29192922); Biosens Bioelectron X. 2022 Dec;12:100284. (PMID: 36448023); ACS Appl Mater Interfaces. 2021 Feb 24;13(7):8700-8709. (PMID: 33556242); Nanoscale. 2015 May 21;7(19):8695-700. (PMID: 25907959); Adv Mater. 2020 Mar;32(9):e1907288. (PMID: 31977113); J Phys Condens Matter. 2020 Jan 1;32(1):015901. (PMID: 31470430); Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. (PMID: 10062328); Nanoscale Res Lett. 2017 Dec;12(1):177. (PMID: 28282972); Phys Chem Chem Phys. 2021 Aug 28;23(32):17693-17702. (PMID: 34374399); Adv Mater. 2019 Nov;31(46):e1904251. (PMID: 31559669); Phys Chem Chem Phys. 2016 May 14;18(18):12414-8. (PMID: 27094567); Nanomaterials (Basel). 2020 Mar 22;10(3):. (PMID: 32235754) |
| Grant Information: | B2023-TCT-03 Vietnam Ministry of Education and Training |
| Contributed Indexing: | Keywords: electromechanical sensors; electronic devices; electronic properties; first-principles calculations; nanotube; palladium diselenide (PdSe2); pentagon; strain; structural properties; transport properties |
| Entry Date(s): | Date Created: 20230610 Latest Revision: 20230612 |
| Update Code: | 20260130 |
| PubMed Central ID: | PMC10254547 |
| DOI: | 10.3390/nano13111728 |
| PMID: | 37299633 |
| Database: | MEDLINE |
Journal Article