Electron affinity and ionization potential of two-dimensional honeycomb sheets: A first principle study

Deng, Zexiang; Li, Zhibing; Wang, Weiliang

doi:10.1016/j.cplett.2015.07.054

Cited by 21 publications

(13 citation statements)

References 73 publications

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“…In 2018, Cao et al found the twisted bilayer graphene is able to be an insulator or superconductor [ 11 , 12 ]. In the last few decades, scientists have sought and researched some other 2D materials for nanoelectronic, optoelectronic and thermoelectronic devices [ 13 ], such as hexagonal boron nitride ( h -BN) [ 14 , 15 , 16 ] and transition metal dichalcogenides (TMDCs) [ 17 , 18 , 19 , 20 , 21 , 22 ]. Zhang et al predicted a novel 2D octagon-structure monolayer of nitrogen [ 23 ].…”

Section: Introductionmentioning

confidence: 99%

2D Octagon-Structure Carbon and Its Polarization Resolved Raman Spectra

Wang

2020

Nanomaterials

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We predict a new phase of two-dimensional carbon with density functional theory (DFT). It was found to be semimetal with two Dirac points. The vibrational properties and the polarization resolved Raman spectra of the carbon monolayer are predicted. There are five Raman active modes: 574 cm−1 (Eg), 1112 cm−1 (B1g), 1186 cm−1 (B2g), 1605 cm−1 (B2g) and 1734 cm−1 (A1g). We consider the incident light wave vector to be perpendicular and parallel to the plane of the carbon monolayer. By calculating Raman tensor of each Raman active mode, we obtained polarization angle dependent Raman intensities. Our results will help materials scientists to identify the existence and orientation of octagon-structure carbon monolayer when they are growing it.

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Section: Introductionmentioning

confidence: 99%

2D Octagon-Structure Carbon and Its Polarization Resolved Raman Spectra

Wang

2020

Nanomaterials

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“…As shown in Tables 3 – 5 , EA and IE have been calculated for graphene, silicene, and germanene 2D lattices, 40 which are zero gap materials, so EA and IE are the same, and lie approximately midway between our EA/IE values. One could be tempted to argue that E gap and E HL , for large values of n tend to the values calculated for 2D lattices, 40 which show zero gap or, for Si and Ge, very small gaps if spin–orbit coupling is taken into account (see Tables 4 and 5 ). Unfortunately such a conclusion is not justified, due to finite size effects in the short direction of the molecules, as witnessed by the results obtained for hydrogen-saturated nanoribbons, which may show a zero or non-zero band gap depending on the ribbon width or edge shape.…”

Section: Electronic Propertiesmentioning

confidence: 68%

“…The average displacements with respect to the molecular plane are reported in Table 1 as a function of the number of rings, together with the values calculated for the 2D infinite lattice, 6 , 40 and for H-saturated armchair nanoribbons ASiNR-9 30 and AGeNR-9. 30 , 33 While the deviations registered for Si-acenes in the range n = 1–6 appear to be constant along the series, for the corresponding Ge counterparts, a slight decrease at increasing molecular size can be observed.…”

Section: Morphological Propertiesmentioning

confidence: 99%

Time-Dependent Density Functional Theory Investigation on the Electronic and Optical Properties of Poly-C,Si,Ge-acenes

et al. 2020

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We report a comparative computational investigation on the first six members of linear poly-C,Si,Ge-acenes (X 4 n +2 H 2 n +4 , X = C,Si,Ge; n = 1, 2, 3, 4, 5, 6). We performed density functional theory (DFT) and time-dependent DFT calculations to compare morphological, electronic, and optical properties. While C-acenes are planar, Si- and Ge-acenes assume a buckled configuration. Electronic properties show similar trends as a function of size for all families. In particular, differently from C-based compounds, in the case of both Si- and Ge-acenes, the excitation energies of the strongest low-lying electronic transition (β peaks) span the visible region of the spectrum, demonstrating their size tunability. For all families, we assessed the plasmonic character of this transition and found a linear relationship for the wavelength-dependence of the β peaks as a function of the number of rings. A similar slope of about 56 nm is observed for Si- and Ge-acenes, although the peak positions of the former are located at lower wavelengths. Outcomes of this study are compared with existing theoretical results for 2D lattices and nanoribbons, and experiments where available.

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“…For undoped (intrinsic) graphene, because of the zero gap, the work function ( is equal to the electron affinity ( , i.e. 4.56 eV [13][14][15][16][17]. While the electron affinity stays unchanged, the work function decreases with increasing gate voltage [13].…”

Section: Introductionmentioning

confidence: 99%

“…Besides the spin degeneracy of 2, ML-and SL-MoS 2 also exhibit CB valley degeneracies of 6 and 2, raising the total degeneracies to 12 and 4, respectively [24]. DFT calculations show that the electron affinity energy of SL-MoS 2 varies from 4.19 to 4.35 eV [16,25,26], which all fall in the range of the experimentally deduced value of 4.3 0.15 eV for the bulk [27]. To the best of our knowledge, an experimental value of electron affinity of SL-MoS 2 is not available.…”

Section: Introductionmentioning

confidence: 99%