Ab initio study of electronic and optical behavior of two-dimensional silicon carbide

Lin, Xiao; Lin, Shan‐Yang; Xu, Yang; Hakro, Ayaz Ali; Hasan, Tawfique; Zhang, Baile; Yu, Bin; Luo, Jikui; Li, Er‐Ping; Chen, Hongsheng

doi:10.1039/c3tc00629h

Cited by 167 publications

(85 citation statements)

References 47 publications

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“…The SiC and MoS 2 monolayers have direct band gaps of 2.52 and 1.76 eV, respectively, which agree with the previous studies. 30,31 These results verified the reliability of our methods. In order to evaluate the stability of the MoS 2 /SiC bilayer, the interface binding energy is defined as E b = E T -(E MoS2 +E SiC ), where E MoS2 , E SiC , and E T are the total energies of pure MoS 2 and SiC monolayers, and the vdW heterostructures, respectively.…”

Section: A Electronic Structure Of Mos 2 /Sic Vdw Heterostructures Usupporting

confidence: 74%

Tunable band gap of MoS2-SiC van der Waals heterostructures under normal strain and an external electric field

Luo

2017

AIP Advances

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The structure and electronic properties of the MoS2/SiC van der Waals (vdW) heterostructures under an influence of normal strain and an external electric field have been investigated by the first-principles method. Our results reveal that the compressive strain has much influence on the band gap of the vdW heterostructures and the band gap monotonically increases from 0.955 to 1.343 eV. The results also imply that electrons are likely to transfer from MoS2 to SiC monolayer due to the deeper potential of SiC monolayer. Interestingly, by applying a vertical external electric field, the results present a parabola-like relationship between the band gap and the strength. As the E-field changes from -0.55 to +0.18 V/Å, the band gap first increases from zero to a maximum of about 1.76 eV and then decreases to zero. The significant variations of band gap are owing to different states of Mo, S, Si, and C atoms in conduction band and valence band. The predicted electric field tunable band gap of the MoS2/SiC vdW heterostructures is very promising for its potential use in nanodevices.

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Section: A Electronic Structure Of Mos 2 /Sic Vdw Heterostructures Usupporting

confidence: 74%

Tunable band gap of MoS2-SiC van der Waals heterostructures under normal strain and an external electric field

Luo

2017

AIP Advances

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“…Strain modulation is one of the most popular ways of tuning the electronic structures of low-dimensional systems, which has already been used to investigate the band gap transition in monolayer SiC and GeC [35,36]. Many interests have been found for SiC and GeC in applications of optoelectronics and energy engineering.…”

Section: Tunable Band Gaps Via Biaxial and Normal Strainmentioning

confidence: 99%

Controlling electronic and optical properties of layered SiC and GeC sheets by strain engineering

Liu

2016

Materials & Design

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“…While bulk SiC exists in either a sphalerite or wurtzite structure with an indirect bandgap [12], the monolayer 2d-SiC is reported to own a moderate direct bandgap of ~2.5 eV, which can be tuned via the in-plane strain [13][14], and shows improved photoluminescence capability [11]. For example, in contrast to monolayer 2d-SiC, multilayer 2d-SiC is found to be sensitive to the layer thickness and possess an indirect-bandgap character [13], hindering their practical applications in optoelectronic devices such as light emitting diodes and solar cells. For example, in contrast to monolayer 2d-SiC, multilayer 2d-SiC is found to be sensitive to the layer thickness and possess an indirect-bandgap character [13], hindering their practical applications in optoelectronic devices such as light emitting diodes and solar cells.…”

Section: Introductionmentioning

confidence: 99%

Electronic structures of multilayer two-dimensional silicon carbide with oriented misalignment

Lin

et al. 2015

J. Mater. Chem. C

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The direct bandgap is favored for optoelectronic applications, such as light emitting or laser diodes and solar cells. While monolayer two-dimensional graphene-like silicon carbide (2d-SiC) possesses a moderate direct bandgap, multilayer 2d-SiC was recently found to exhibit an indirect bandgap. In this paper, our ab initio electronic study demonstrates that a controllable direct bandgap of bilayer/trilayer 2d-SiC can be realized via the interlayer oriented misalignment, where their direct-bandgap character can be maintained for most rotation angles. This misalignment-induced direct bandgap shows a decreasing tendency with a larger commensuration cell, where the minimum direct optical transition frequency can vary from infrared to visible. Our work implies that the interlayer oriented misalignment is a crucial way to tailor electronic structures of multilayer 2d-SiC, facilitating potential applications for optoelectronic devices. 8 such as graphene or silicone with mediate bandgaps (i.e. 1.0-2.0 eV) that are highly desired by the field effect transistor and the solar cell [8,35] are still difficult to achieve. Therefore, our revealed mediate direct bandgap within the range of 1.2-2.1 eV obtained via the interlayer oriented misalignment shall be of scientific importance and desired by the industry. SummaryTo conclude, we explore the consequence of the interlayer rotation misalignment on the electronic structures of multilayer 2d-SiC. A novel physical phenomenon is revealed where the oriented misalignment can induce an indirect-to-direct bandgap transition for multilayer 2d-SiC. This induced direct bandgap, which decreases with a larger commensuration cell, is maintained for most rotation angles and controllable within the range of 1.2-2.1 eV through artificially tailoring the rotation angle between neighboring layers. Our results indicates that the oriented misalignment provides an efficient way to artificially tailor desirable electronic properties of multilayer 2d-SiC, which would favor their future optoelectronic applications such as light emitting diode, field effect transistor, and solar cells.The direct bandgap is favored for optoelectronic applications, such as light emitting or laser diodes and solar cells. While monolayer two-dimensional graphene-like silicon carbide (2d-SiC) possesses a moderate direct bandgap, multilayer 2d-SiC was recently found to exhibit an indirect bandgap. In this paper, our ab initio electronic study demonstrates that a controllable direct bandgap of bilayer/trilayer 2d-SiC can be realized via the interlayer oriented misalignment, where their direct-bandgap character can be maintained for most rotation angles. This misalignment-induced direct bandgap shows a decreasing tendency with a larger commensuration cell, where the minimum direct optical transition frequency can vary from infrared to visible. Our work implies that the interlayer oriented misalignment is a crucial way to tailor electronic structures of multilayer 2d-SiC, facilitating potential applications for optoelectronic ...

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Ab initio study of electronic and optical behavior of two-dimensional silicon carbide

Cited by 167 publications

References 47 publications

Tunable band gap of MoS2-SiC van der Waals heterostructures under normal strain and an external electric field

Tunable band gap of MoS2-SiC van der Waals heterostructures under normal strain and an external electric field

Controlling electronic and optical properties of layered SiC and GeC sheets by strain engineering

Electronic structures of multilayer two-dimensional silicon carbide with oriented misalignment

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