Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> 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<sub>2</sub>...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-05-01
|
| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/13/11/1728 |
| _version_ | 1797596992913801216 |
|---|---|
| author | Nguyen Thanh Tien Pham Thi Bich Thao Nguyen Hai Dang Nguyen Duy Khanh Vo Khuong Dien |
| author_facet | Nguyen Thanh Tien Pham Thi Bich Thao Nguyen Hai Dang Nguyen Duy Khanh Vo Khuong Dien |
| author_sort | Nguyen Thanh Tien |
| collection | DOAJ |
| 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</sub> nanotubes (p-PdSe<sub>2</sub> NTs). The stability and electronic properties of p-PdSe<sub>2</sub> 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</sub> NT, (6 × 6) p-PdSe<sub>2</sub> NT, (7 × 7) p-PdSe<sub>2</sub> NT, and (8 × 8) p-PdSe<sub>2</sub> NT are indirect bandgap semiconductors, while (9 × 9) p-PdSe<sub>2</sub> 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</sub> 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</sub> NTs, and open up potential applications in next-generation electronic devices and electromechanical sensors. |
| first_indexed | 2024-03-11T03:00:31Z |
| format | Article |
| id | doaj.art-40f1ee45eb9d4f149267ea8f4c7babd9 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T03:00:31Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-40f1ee45eb9d4f149267ea8f4c7babd92023-11-18T08:18:44ZengMDPI AGNanomaterials2079-49912023-05-011311172810.3390/nano13111728Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles CalculationsNguyen Thanh Tien0Pham Thi Bich Thao1Nguyen Hai Dang2Nguyen Duy Khanh3Vo Khuong Dien4College of Natural Sciences, Can Tho University, Can Tho 90000, VietnamCollege of Natural Sciences, Can Tho University, Can Tho 90000, VietnamCollege of Natural Sciences, Can Tho University, Can Tho 90000, VietnamHigh-Performance Computing Laboratory (HPC Lab), Information Technology Center, Thu Dau Mot University, Thu Dau Mot 75100, VietnamDepartment of Physics, National Cheng Kung University, Tainan 701, TaiwanOne-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</sub> nanotubes (p-PdSe<sub>2</sub> NTs). The stability and electronic properties of p-PdSe<sub>2</sub> 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</sub> NT, (6 × 6) p-PdSe<sub>2</sub> NT, (7 × 7) p-PdSe<sub>2</sub> NT, and (8 × 8) p-PdSe<sub>2</sub> NT are indirect bandgap semiconductors, while (9 × 9) p-PdSe<sub>2</sub> 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</sub> 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</sub> NTs, and open up potential applications in next-generation electronic devices and electromechanical sensors.https://www.mdpi.com/2079-4991/13/11/1728nanotubepentagonpalladium diselenide (PdSe<sub>2</sub>)structural propertieselectronic propertiestransport properties |
| spellingShingle | Nguyen Thanh Tien Pham Thi Bich Thao Nguyen Hai Dang Nguyen Duy Khanh Vo Khuong Dien Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles Calculations Nanomaterials nanotube pentagon palladium diselenide (PdSe<sub>2</sub>) structural properties electronic properties transport properties |
| title | Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles Calculations |
| title_full | Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles Calculations |
| title_fullStr | Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles Calculations |
| title_full_unstemmed | Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles Calculations |
| title_short | Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe<sub>2</sub> Nanotubes Using First-Principles Calculations |
| title_sort | insights into structural electronic and transport properties of pentagonal pdse sub 2 sub nanotubes using first principles calculations |
| topic | nanotube pentagon palladium diselenide (PdSe<sub>2</sub>) structural properties electronic properties transport properties |
| url | https://www.mdpi.com/2079-4991/13/11/1728 |
| work_keys_str_mv | AT nguyenthanhtien insightsintostructuralelectronicandtransportpropertiesofpentagonalpdsesub2subnanotubesusingfirstprinciplescalculations AT phamthibichthao insightsintostructuralelectronicandtransportpropertiesofpentagonalpdsesub2subnanotubesusingfirstprinciplescalculations AT nguyenhaidang insightsintostructuralelectronicandtransportpropertiesofpentagonalpdsesub2subnanotubesusingfirstprinciplescalculations AT nguyenduykhanh insightsintostructuralelectronicandtransportpropertiesofpentagonalpdsesub2subnanotubesusingfirstprinciplescalculations AT vokhuongdien insightsintostructuralelectronicandtransportpropertiesofpentagonalpdsesub2subnanotubesusingfirstprinciplescalculations |