Thermal and electrical transport properties of two-dimensional Dirac graphenylene: a first-principles study

Zhang, Changhong; Hou, Chengyi; Lu, Yi; Zhao, Le; Wu, Haorong; Song, Hongyuan; Rong, Ju; Yu, Lan; Yu, Xiaohua

doi:10.1039/d3cp04512a

Cited by 2 publications

(2 citation statements)

References 65 publications

(74 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In comparison with similar materials like graphenilene (same structure) and h-AlN monolayer (same elements), our findings manifest favorable ZT values across the temperature spectrum. Specifically, Graphynilene showcases ZT values of 0.49 for n-type and 0.06 for p-type, while h-AlN monolayer exhibits 0.24 for n-type and 0.63 for p-type at room temperature . All extreme values of the thermoelectric parameters are given in Table S2.…”

Section: Results and Discussionmentioning

confidence: 99%

Density Functional Theory Study of AlN Nanosheets with Biphenylene Structure: Stability, Electronic, Thermoelectric, Mechanical, and Optical Properties

Nemati-Kande,

Faramarzi,

Yavari

et al. 2024

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

Biphenylene network (BPN) structures have garnered attention owing to the presence of 4-, 6-, 8-, and 12membered rings in their unit cells, leading to unique properties. Additionally, the versatility of aluminum (Al) combined with group V elements, particularly nitrogen (N) atoms, presents promising applications across various domains. These factors have motivated us to investigate BPN-AlN structures containing 4-, 6-, and 12membered rings using density functional theory methods. These rings lead to large holes, making this structure useful for ion storage in energy storage materials. This study contains the stability (thermal, mechanical, and dynamical), structural, electronic, thermoelectric, and optical properties of the BPN-AlN nanosheet. The dynamic stability of the proposed BPN-AlN nanosheet was confirmed by the absence of negative modes in the phonon dispersion spectrum. Furthermore, minimal energy fluctuations in the ab initio molecular dynamics simulation, even at a high temperature of 1500 K, prove the thermal stability of the BPN-AlN nanosheet. This calculation leads to the BPN-AlN nanosheet's high melting temperature. The BPN-AlN nanosheet has exhibited semiconductor behavior with a high indirect band gap of 4.025 eV. By investigating the electron localization function, the BPN-AlN nanosheet shows polar ionic bonds, which introduces this nanosheet as a good candidate for absorbing numerous polar substances like sensors. The Seebeck coefficient exhibits the highest peak values of 359 μV/K (n-type) and 305 μV/K (p-type) at 300 K. Additionally, the ultralow lattice thermal conductivity, approximately 0.46 W/mK at 300 K, confirms the superior thermoelectric properties of BPN-AlN nanosheets. The study of the optical properties of the BPN-AlN nanosheet reveals significant absorption and minimal reflection of ultraviolet light, highlighting the potential of the BPN-AlN nanosheet for applications in ultraviolet protection. The specific electronic and optical properties imply that the BPB-AlN nanosheet may be used in the generation of nano-optoelectronic technology design.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Density Functional Theory Study of AlN Nanosheets with Biphenylene Structure: Stability, Electronic, Thermoelectric, Mechanical, and Optical Properties

Nemati-Kande,

Faramarzi,

Yavari

et al. 2024

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

show abstract

“…The presence of a huge dodecagonal pore, which measures 5.47 Å in diameter, 18 adds versatility to GP. This 2D nanostructure exhibits semiconductor behavior with a narrow direct band gap, 19 excellent transport, 20 and mechanical properties. 21 Such facts promote GP as a promising candidate for many applications, including electronic devices, 22 efficient hydrogen storage material, 23 and anodic features for Li-and Na-based batteries.…”

Section: ■ Introductionmentioning

confidence: 99%

Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Martins,

Laranjeira,

de Azevedo

et al. 2024

ACS Appl. Electron. Mater.

View full text Add to dashboard Cite

Computational simulations based on density functional theory (DFT) were carried out to show that biaxial strain (ε; −10% to +10%) engineering is a smart choice to modify the main properties of the two-dimensional inorganic graphenylene-like silicon carbide (IGP-SiC). It was demonstrated that the compressive deformation leads to a buckling effect on the IGP-SiC; however, the planar configuration remains along the tensile strain. The IGP-SiC under both compressive (ε = 0 to −10%) and tensile (ε = 0 to +10%) regimes is thermally stable at 700 K, as unveiled by ab initio molecular dynamics simulations. By assessing the Raman spectrum, the E 2g modes are red-shifted with tensile strain, which is similar to the graphene's tendency. Also, tensile deformation reduces the band gap energy from 3.22 eV (ε = 0%) to 2.48 eV (ε = +10%), leading the IGP-SiC to a visible-light spectrum. On the other hand, the compressive regime induces an opening of the band-gap energy to 4.05 eV (ε = −10%). Other remarkable results for strained IGP-SiC are the photocatalytic properties maintained at biaxial strain because the band edges meet the oxidation and reduction standard potentials, especially for strain regimes from +4% to +10%. Besides this, the IGP-SiC under strain application is a suitable alternative in photocatalytic degradation and water desalination due to its good performance in all pH environments.

show abstract

Thermal and electrical transport properties of two-dimensional Dirac graphenylene: a first-principles study

Abstract: Graphenylene has an unusually higher ZT at low temperature (0.5 at 300 K) than at high temperature (0.3 at 800 K) for n-type doping along the x-axis, contrary to the conventional view that higher ZT values exist in the high temperature range.

Cited by 2 publications

References 65 publications

Density Functional Theory Study of AlN Nanosheets with Biphenylene Structure: Stability, Electronic, Thermoelectric, Mechanical, and Optical Properties

Density Functional Theory Study of AlN Nanosheets with Biphenylene Structure: Stability, Electronic, Thermoelectric, Mechanical, and Optical Properties

Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Contact Info

Product

Resources

About