Mechanical and electronic properties of graphitic carbon nitride (g-C3N4) under biaxial strain

Qu, Li-Hua; Deng, Zun-Yi; Yu, Jie; Lu, Xiaoke; Zhong, Chonggui; Zhou, Peng; Lu, T. H.; Zhang, Jianmin; Fu, Xiaolong

doi:10.1016/j.vacuum.2020.109358

Cited by 23 publications

(10 citation statements)

References 48 publications

(62 reference statements)

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“…As is well known, strain modulation is an effective way to alter the electronic properties of 2D vdW heterostructures [ 52 , 53 , 54 ]. In this work, we applied the in-plane biaxial strain to the SiS 2 /WSe 2 hetero-bilayer by changing the lattice constant of the system in both the x and y directions (i.e., compressive or tensile stresses).…”

Section: Resultsmentioning

confidence: 99%

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Guan

Niu

et al. 2020

Nanomaterials

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First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS2/WSe2 hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS2/WSe2 heterostructures considered in this work. The AB-2 stacking SiS2/WSe2 hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS2/WSe2 heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices.

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Section: Resultsmentioning

confidence: 99%

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Guan

Niu

et al. 2020

Nanomaterials

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“…The ultimate stress, ultimate strain, Young's modulus, and Poisson's ratio of C 4 N 4 and other 2D materials are compared (Table 1). Through comparison with graphene (17 %, 34 N m À 1 ), [56] C 2 N (12 %, 32 N m À 1 ), [57] g-C 3 N 4 (10 %, 59.27 N m À 1 ), [58] we can conclude that the C 4 N 4 monolayer is flexible because of its lower ultimate stress and similar ChemSusChem ultimate strain. Interestingly, the C 4 N 4 monolayer shows the anisotropic Young's modulus and Poisson's ratio, which may facilitate application in direction-dependent devices.…”

Section: Mechanical Propertiesmentioning

confidence: 86%

Two‐Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single‐Atom Catalyst for Oxygen Reduction Reaction

Shen

et al. 2022

ChemSusChem

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Two-dimensional carbon nitride (2DCN) materials have emerged as an important class of 2D materials beyond graphene. However, 2DCN materials with nodal-line semimetal characteristic are rarely reported. In this work, a new nodal-line semimetal 2DCN with the stoichiometry C 4 N 4 is designed by using density functional theory (DFT) calculations and its application to anchor single-atom catalysts (SACs) for the oxygen reduction reaction (ORR) is investigated. C 4 N 4 is a planar covalent network (sp 2 hybridization) with regular holes formed by the four N atoms, which is dynamically, thermodynamically, and mechanically stable. The nodal line is contributed by the p z orbitals of C and p x/y orbitals of N atoms. C 4 N 4 shows an anisotropic Fermi velocity and high electron mobility. Because of its porous structure, C 4 N 4 can anchor heteroatoms as SACs for electrocatalysis. C 4 N 4 anchored with Fe or Co is shown to be highly active for the ORR with a rather high half-wave potential of around 0.90 V, which is higher than those of SACs on other carbon nitrides. These findings may provide a new strategy to design novel substrates for SACs.

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“…It is interesting to note that by adjusting the N/C ratio and moving the N and C atoms around in the lattice structure, the electric characteristics of carbon nitride nanosheets can be flexibly designed to range from half-metal to semiconductor [ 60 , 61 ], offering insightful design guidance for novel g-C3N4-based two-dimensional elastic electrical and spintronic devices. Biaxially strained graphitic carbon nitride’s (g-C3N4) mechanical and electrical characteristics were studied by Qu L.-H. and colleagues [ 62 ]. The results demonstrated that g-C3N4 has substantial linear elasticity and extremely isotropic mechanical characteristics.…”

Section: Applicationsmentioning

confidence: 99%

Recent Advances in the Spintronic Application of Carbon-Based Nanomaterials

2023

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The term “carbon-based spintronics” mostly refers to the spin applications in carbon materials such as graphene, fullerene, carbon nitride, and carbon nanotubes. Carbon-based spintronics and their devices have undergone extraordinary development recently. The causes of spin relaxation and the characteristics of spin transport in carbon materials, namely for graphene and carbon nanotubes, have been the subject of several theoretical and experimental studies. This article gives a summary of the present state of research and technological advancements for spintronic applications in carbon-based materials. We discuss the benefits and challenges of several spin-enabled, carbon-based applications. The advantages include the fact that they are significantly less volatile than charge-based electronics. The challenge is in being able to scale up to mass production.

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Mechanical and electronic properties of graphitic carbon nitride (g-C3N4) under biaxial strain

Cited by 23 publications

References 48 publications

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Two‐Dimensional Dirac Nodal Line Carbon Nitride to Anchor Single‐Atom Catalyst for Oxygen Reduction Reaction

Recent Advances in the Spintronic Application of Carbon-Based Nanomaterials

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