Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

Tu, Haoran; Zhang, Jing; Guo, Zhaoxin; Xu, Chunyan

doi:10.1039/c9ra08634j

Cited by 13 publications

(6 citation statements)

References 65 publications

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“…Similar to graphene, silicene can also form haeckelite structures. Typically Si haeckelites have higher formation energies than carbon haeckelites, but they can be stabilized either via dumbbells ,, or hydrogenation . SiH–X and SiH–XII are examples of such structures (see Figure ).…”

Section: Resultsmentioning

confidence: 99%

“…Typically Si haeckelites have higher formation energies than carbon haeckelites, but they can be stabilized either via dumbbells 46,55,56 or hydrogenation. 57 SiH− X and SiH−XII are examples of such structures (see Figure 10). Although they are higher in energy than silicane by about 0.05 eV/atom, the stabilizing effect of H allows not to rule out the possibility to synthesize these interesting 2D phases.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

2021

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We perform a comprehensive study of the phase space of two-dimensional hydrogenated silicon. To scan the composition space, we employ an efficient constrained global structural prediction method, capable of exploring all possible bonding patterns on an equal footing. We find an interesting landscape of crystalline geometries, among which hydrogenated versions of mono- and bilayer silicene and haeckelites. The lowest energy phases, however, are buckled, with geometrical features similar to those of surface reconstructions. We observe that many structures can be described as connected nanowires exhibiting shared silicon pentagons. All studied systems are semiconducting with sizable band gaps. Considering the similarity of some of these structures with recently synthesized 2D silicon phases and their low formation energies, we expect that these 2D materials can be produced experimentally.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

2021

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“…Defects, impurities and environmental stability may alter the results of this work, which are based on pure TS. Recent research has demonstrated that hydrogenated TS contains a band gap in its band structure that is also tunable by biaxial strain [67]. According to [68], vacancies, ad-atom addition and oxidation result in a small to high bandgap for hexagonal silicene.…”

Section: Electrical Transportmentioning

confidence: 99%

Electric field modulated electronic, thermoelectric and transport properties of 2D tetragonal silicene and its nanoribbons

Mondal,

Bedamani Singh

et al. 2024

J. Phys.: Condens. Matter

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Using both first principles and analytical approaches, we investigate the role of a transverse electric field in tuning the electrical, thermoelectric, optical and transport properties of a buckled tetragonal silicene (TS) structure. The transverse electric field transforms the linear spectrum to parabolic at the Fermi level and opens a band gap. The gap is similar at the two Dirac points present in the irreducible Brillouin zone of the TS structure and increases in proportion to the applied field strength. However, a sufficiently strong electric field converts the system into a metallic one. A comparable band opening is also seen in the TS nanoribbons. Electric field-induced semiconducting nature improves its thermoelectric properties. Estimated Debye temperature reveals its superiority over graphene in terms of thermoelectric performance. The optical response of the structures is very asymmetric. Large values of imaginary and real components of the dielectric function are seen. The absorption frequency lies in the UV region. Plasma frequencies are identified and are red-shifted with the applied field. The current–voltage characteristics of the symmetric type nanoribbons show oscillation in current whereas the voltage-rectifying capability of anti-symmetric type nanoribbons under a transverse electric field is interesting.

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“…α‐SiH showed a direct band gap of 2.436 eV while β‐SiH has 2.286 eV indirect band gap. [ 17 ] Nguyen et al investigated the geometric, electronic, and magnetic properties of double‐sided and single‐sided (fluorine F, chlorine Cl, bromine Br, iodine I, and astatine At) adsorbed silicene systems. The systems of least adsorption ratio (i.e., Halogen:Silicon) have gained the highest binding energies (−2.207 to −5.458 eV) with buckling heights (0.760 to 0.910 Å) for double‐sided halogen adsorption.…”

Section: Introductionmentioning

confidence: 99%

Geometric, spintronic, and opto‐electronic properties of 3d transition metals doped silicene: An ab initio study

Kalwar

Fangzong

Saeed

et al. 2022

J Chinese Chemical Soc

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This study shows density functional theory (DFT) investigations that 3d transition metals (TM) doping in silicene can greatly alter the geometric, spintronic, and optoelectronic properties of the pristine silicene (p‐Si) layer. Significant Bader charge transfer from 3d TM atoms to surrounding Si atoms ensures the tight bonding between dopant and substrate; hence, all the 3d transition metal‐doped silicene (3d TM‐Si) systems are said geometrically strong and stable. Sc‐ and Ti‐doped systems show the lowest formation energies of −84.72 and −84.21 eV, respectively, while Zn‐Si bears the highest (−70.89 eV). 3d TMs from V to Co doping induces magnetic moment (MM) in the silicene layer which mainly comes from d‐orbitals of 3d TM atoms and partly from p‐orbitals of Si atoms, meanwhile Mn‐Si has MM as high as 3.0 μB. Among 3d TM‐Si systems studied, Cr‐Si and Mn‐Si systems became half metals, Ti‐Si became indirect semiconductor, whereas rest others convert into metals. Sc and V doping is found to be p‐type doping as the Fermi level shifts into the valence band. Moreover, multiple and broader peaks in the absorption coefficient plot indicate the significant photoabsorption of 3d TM‐Si systems. The present study of electronic, magnetic, and optical properties of 3d TM‐Si systems extend a helpful proposal for further experimental work to fabricate silicene‐based single‐spin electron source and other nano‐electronic devices.

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Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

Abstract: Hydrogenation can open the band gap of 2D tetragonal silicene, α-SiH is semiconductors with a direct band gap of 2.436 eV whereas β-SiH is indirect band gap of 2.286 eV. The band gap of α-SiH, β-SiH and γ-SiH can be modulated via biaxial strain.

Cited by 13 publications

References 65 publications

A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

A Global-Optimization Study of the Phase Diagram of Free-Standing Hydrogenated Two-Dimensional Silicon

Electric field modulated electronic, thermoelectric and transport properties of 2D tetragonal silicene and its nanoribbons

Geometric, spintronic, and opto‐electronic properties of 3d transition metals doped silicene: An ab initio study

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