First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

Tiên, Nguyễn Thành; Thảo, Phạm Thị Bích; Thuan, Le Vo Phuong; Chuong, Dao Hoang

doi:10.1016/j.commatsci.2021.111065

Cited by 14 publications

(8 citation statements)

References 43 publications

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“…36 PG is a carbon allotrope with a 2D pentagonal lattice containing sp 3 -like and sp 2 -like hybridizations of carbon bonds. 37 It has been reported that the PG monolayer has great potential in gas sensors and energy storage. 38−41 Accordingly, significant efforts have been made to design and synthesize pentagonal 2D materials with novel properties and application prospects.…”

Section: Introductionmentioning

confidence: 99%

“…In the past years, the prediction of the 2D semiconductor named penta-graphene (PG) with ultrahigh mechanical strength and light weight has been attracting increasing interest . PG is a carbon allotrope with a 2D pentagonal lattice containing sp 3 -like and sp 2 -like hybridizations of carbon bonds . It has been reported that the PG monolayer has great potential in gas sensors and energy storage. − Accordingly, significant efforts have been made to design and synthesize pentagonal 2D materials with novel properties and application prospects .…”

Section: Introductionmentioning

confidence: 99%

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Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Wang

2023

ACS Appl. Nano Mater.

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Penta-NiN 2 is a two-dimensional layered material with pentagonal atomic arrangement and has recently been manufactured in experiments (ACS Nano 2021, 15, 8, 13539). We study systematically the adsorption of CO, CO 2 , NO, NO 2 , NH 3 , and CH 4 on penta-NiN 2 nanosheet and its effects on electronic properties employing the first-principles method combined with the nonequilibrium Green's function. Excellent sensing performance of penta-NiN 2 is predicted for the NO x (x = 1, 2) molecules based on energetic, geometric, and electric analyses. The adsorption of NO and NO 2 gas molecules may convert penta-NiN 2 from a nonmagnetic semiconductor to magnetic metal. A current enhancement around 800% can be observed in penta-NiN 2 connected to a circuit after its adsorption of NO. The unique selectivity and sensitivity to adsorption suggest that penta-NiN 2 may become a widely used gas sensor for NO and NO 2 .

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Wang

2023

ACS Appl. Nano Mater.

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“…Until now, QDs like carbon quantum dots, graphene quantum dots (GQDs) and zinc oxide quantum dots have extensively studied in theoretical and experimental works [3,4]. Recently, various twodimensional (2D) nanomaterials with novel pentagonal structures such as penta graphene (PG), penta-silicene, penta-CB 2 , transition metal dichalcogenides [5,6,7,8,9] have been predicted. In addition, the structural stability of the 2D pentagonal PdSe 2 and PdPSe materials have been successfully analyzed [10,11] to promote the development of penta materials.…”

Section: Introductionmentioning

confidence: 99%

Structural diversity and optoelectronic properties of chemical modification pentagonal quantum dots

Thảo

Hang

Dang

et al. 2023

J. Phys.: Conf. Ser.

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A first-principle study of the structural diversity and optoelectronic properties of the small penta-graphene quantum dots (PGQDs) has been performed. The stability and optoelectronic properties of the PGQDs are investigated under the effect of chemical modifications. PGQDs are edge functionalized by non-metallic atoms (Si, P, O, F) such as identical edge termination (Si-PGQD, P-PGQD, O-PGQD, F-PGQD) and alternate edge termination (Si-O-PGQD, H-P-PGQD). Further, H-PGQDs are also doped and co-doped with B and P atoms. All studied structures are stable with strong electronic quantization and exhibit semiconducting or metallic properties depending on the termination, doping elements and their site. Absorption peaks in the visible region were not observed for hydrogen passivation PGQDs. However, some absorption peaks appear in this region for edge-passivated. In addition, there are dramatic changes in the electronic properties of B, P, BP-doped PGQDs to give peak shifts to the visible region from the ultraviolet region of the pure sample due to hybridization effects. The enhanced reactivity, controllable electronic properties of edge passivation, and doping make PGQDs ideal for new nanodevice applications.

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“…17,18 The findings have been demonstrated the potential of PG in optoelectronic and photovoltaic applications. [19][20][21][22] The optical properties of PG, penta-SiC 2 and penta-CN 2 have been investigated using density functional theory in combination with the nonequilibrium Green's function formalism. 19 Penta-SiC 2 reveals improved optical properties as compared to its all-carbon analogue.…”

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confidence: 99%

“…19 The first-principles calculations of optical properties of defective sawtooth PG nanoribbons have been investigated. 20 The optical properties have been studied by calculating complex dielectric function and optical absorption coefficient with different polarization directions. The imaginary parts of the dielectric function and the absorption coefficient of defective sawtooth PG nanoribbon structures exhibit the new peaks and redshift.…”

mentioning

confidence: 99%

Investigation of Bond Energy Effect on the Electronic Band Structure of Penta-Graphene using Tight-Binding Method

Ahmadi¹,

Balkanloo²,

Rahmani³

et al. 2022

ECS J. Solid State Sci. Technol.

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Graphene is a semiconductor with zero band-gap, meaning that the energy difference between the valence band and conduction band is zero. This characteristic is not a good feature for making electronic devices such as transistors and sensors. Therefore, by changing the structure of graphene, a new sample of graphene as “penta graphene” with a non-zero band-gap can be obtained. Penta graphene as a new and stable carbon allotrope is stronger than graphene. It is a nonconductor material in which the transfer of electrons from the valence band to the conduction band is very low. In this research, an attempt has been made by solving the Schrödinger equation for two bond energies t and tp and finally by equating these two energies in the equation, two bands of valence and conduction in penta graphene meet at two points and there is an overlap in this case. Considering the real part of the roots and regardless of their imaginary part, the diagrams of energy E as a function of wave vector k can be obtained for different amounts of bond energy. The results demonstrate that by increasing the value of t, the band gap decreases and there is an overlap between the conduction and valance bands.

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First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

Cited by 14 publications

References 43 publications

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Structural diversity and optoelectronic properties of chemical modification pentagonal quantum dots

Investigation of Bond Energy Effect on the Electronic Band Structure of Penta-Graphene using Tight-Binding Method

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First-principles study of electronic and optical properties of defective sawtooth penta-graphene nanoribbons

Cited by 14 publications

References 43 publications

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN2 Layers: Implications for NO and NO2 Gas Sensors

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN2 Layers: Implications for NO and NO2 Gas Sensors

Structural diversity and optoelectronic properties of chemical modification pentagonal quantum dots

Investigation of Bond Energy Effect on the Electronic Band Structure of Penta-Graphene using Tight-Binding Method

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Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors

Adsorption Behaviors of Small Molecules on Two-Dimensional Penta-NiN₂ Layers: Implications for NO and NO₂ Gas Sensors