Electronic Structure and Sensing Performance of NO2 on 2D PdSe2 Doped with B, N, Al, and P Atoms: A First-Principles Study

Tai, Yuanyuan; Xia, Xinyan; Xie, Min; Guo, Xinwei; Xu, Liqiang; Huang, Yong; Yang, Jialin; Chen, Chuyao; Zhang, Jingwen; Zhang, Shengli

doi:10.1007/s11664-022-10069-z

Cited by 3 publications

(3 citation statements)

References 35 publications

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“…The Pd-Se bond length ranged from 2.49 Å to 2.52 Å, while the Se-Se bond length was approximately 2.46 Å. These values are similar to the Pd-Se (2.48 Å) and Se-Se (2.43 Å) bond lengths in the 2D p-PdSe 2 structure [36][37][38]. The obtained results are also similar to those in a previous study on penta-graphene nanotubes (PGNTs) by Wang et al; the bond length does not change significantly when the tube diameter changes [39].…”

Section: Structure and Energetic Stabilitysupporting

confidence: 70%

Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations

et al. 2023

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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.

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Section: Structure and Energetic Stabilitysupporting

confidence: 70%

Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations

et al. 2023

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“…The binding force ( E b ) of Pt doping on the Se‐defected PdSe 2 surface is determined to be −5 eV, suggesting a strong interaction between the Pt dopant and the Se‐defected PdSe 2 surface. [ 42 ] Furthermore, the PtPd bonds are 2.24 Å, which is somewhat less than the original PdSe bond of 2.47 Å, [ 44,69 ] demonstrating the strong binding force between Pt dopant and Pd atoms.…”

Section: Resultsmentioning

confidence: 99%

“…[ 43 ] Yuanyuan et al investigated PdSe 2 monolayer doping with B, N, Al, and P atoms, revealing that specific doping could influence electrical and sensing properties. [ 44 ] Furthermore, Peipei et al reported that PdSe 2 doped with metals (Ag, Rh, Sb) has improved electrical characteristics when compared to pristine PdSe 2 . [ 45 ] Zhao et al's recent research into Se or Pd vacancies in PdSe 2 has proven to be an effective method for improving the electrical and optical properties of the PdSe 2 monolayer.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer

Chettri,

Karki,

Chettri

et al. 2024

Physica Status Solidi (b)

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Density functional theory based on projector‐augmented wave methodology is employed to conduct an in‐depth investigation into the structural, optical, and electrical properties of pristine PdSe2 and Pt‐doped PdSe2 monolayers. The computational framework uses the Perdew–Burke–Ernzerhof functional within the generalized gradient approximation. Evaluation of the calculated formation energy (Eform) and binding energy (Eb) demonstrates the thermodynamic favorability of Se vacancy on PdSe2 and the formation of a strong PtPdSe2 bond. The intrinsic indirect bandgap of PdSe2 (1.2 eV) undergoes a transition to a direct bandgap (0.71 eV) following Pt doping. In the context of optoelectronic applications, the investigation of optical properties reveals an elevated dielectric constant of 4.6 and 1.9 in the XX and ZZ planes for Pt‐doped PdSe2. Enhanced optical absorption is observed at ≈6.8 and 10.7 eV in the XX and ZZ planes, respectively. A notable redshift in the absorption coefficient and reflectivity constitutes significant findings. These results underscore the potential of tailoring PdSe2 optical and electrical properties, offering promising avenues for applications, particularly in the domain of nanoelectronics and optoelectronics devices.

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Enhanced adsorption and sensitivity for SF6 decomposition gas detection on penta PdSe2 monolayer: A Density Functional Theory investigation with van der Waals correction

Chettri,

Karki,

Chettri

et al. 2023

Materials Today Communications

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Electronic Structure and Sensing Performance of NO2 on 2D PdSe2 Doped with B, N, Al, and P Atoms: A First-Principles Study

Cited by 3 publications

References 35 publications

Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations

Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations

Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer

Enhanced adsorption and sensitivity for SF6 decomposition gas detection on penta PdSe2 monolayer: A Density Functional Theory investigation with van der Waals correction

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Electronic Structure and Sensing Performance of NO2 on 2D PdSe2 Doped with B, N, Al, and P Atoms: A First-Principles Study

Cited by 3 publications

References 35 publications

Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations

Insights into Structural, Electronic, and Transport Properties of Pentagonal PdSe2 Nanotubes Using First-Principles Calculations

Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe2 Monolayer

Enhanced adsorption and sensitivity for SF6 decomposition gas detection on penta PdSe2 monolayer: A Density Functional Theory investigation with van der Waals correction

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Ab Initio Investigation of Optical and Electronic Properties of Pt‐Doped Pentagonal PdSe₂ Monolayer