Thermal transport properties of penta-graphene with grain boundaries
Sign Up to like & getrecommendations! Published in 2019 at "Carbon"
DOI: 10.1016/j.carbon.2019.01.015
Abstract: Abstract Penta-graphene (PG), composed of carbon pentagons, has attracted considerable attention because of its unique atomic configuration and novel properties. Here, for the first time, we study the effect of grain boundaries (GBs) on the… read more here.
Keywords: transport properties; penta graphene; graphene; thermal transport ... See more keywords
Computational study of elastic, structural stability and dynamics properties of penta-graphene membrane
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.111052
Abstract: Abstract Recently, a new two-dimensional carbon allotrope called Penta-graphene membrane was proposed. The Penta-graphene membrane exhibits mechanical and electronic interesting properties, including typical band gap values of semiconducting materials. Penta-graphene membrane has a Cairo-tiling-like 2D… read more here.
Keywords: carbon; computational study; graphene membrane; penta graphene ... See more keywords
Thermal conductivity of penta-graphene: The role of chemical functionalization
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.05.042
Abstract: Abstract Penta-graphene (PG) has recently been identified as a novel two-dimensional carbon allotrope comprising entirely of pure pentagons and possessing many unique properties beyond graphene. Herein we investigate the thermal conductivity of hydrogenated and oxidized… read more here.
Keywords: chemical functionalization; thermal conductivity; coverage; conductivity ... See more keywords
Catalytic CO oxidation by Fe doped penta-graphene: A density functional study
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2019.03.023
Abstract: Abstract Single atom catalysts (SAC) have been investigated extensively for CO oxidation, and penta-graphene (PG) as a new allotrope of carbon has been studied due to its excellent physical and chemical properties. In order to… read more here.
Keywords: penta graphene; oxidation; catalytic oxidation; oxidation doped ... See more keywords
Electronic properties and carrier mobility for penta-graphene nanoribbons with nonmetallic-atom -terminations
Sign Up to like & getrecommendations! Published in 2018 at "Organic Electronics"
DOI: 10.1016/j.orgel.2018.05.039
Abstract: Abstract Penta-graphene has been widely studied recently due to its superior properties for promising applications. We here theoretically investigate electronic property and carrier mobility for four kinds of penta-graphene nanoribbons (P-GNRs) terminated with nonmetallic atom… read more here.
Keywords: graphene nanoribbons; carrier; carrier mobility; nonmetallic atom ... See more keywords
Buckling strain effects on electronic and optical aspects of penta-graphene nanostructure
Sign Up to like & getrecommendations! Published in 2019 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2019.106217
Abstract: Abstract Using the first principles calculations based on density functional theory (DFT), the effects of vertical compressive strain on the electronic and optical properties of the recently proposed 2D carbon allotrop namely penta-graphene are investigated.… read more here.
Keywords: penta graphene; effects electronic; electronic optical; buckling strain ... See more keywords
The superconducting transition temperature for P-doped hydrogenated penta-graphene
Sign Up to like & getrecommendations! Published in 2021 at "Superconductor Science and Technology"
DOI: 10.1088/1361-6668/abf622
Abstract: In this paper, we theoretically study superconductivity in hydrogenated penta-graphene (HPG). HPG has thermodynamical, mechanical and structural stability. By decreasing the Fermi energy of HPG, both manually and p-doping, we get strong density of states… read more here.
Keywords: penta graphene; transition temperature; superconducting transition; hydrogenated penta ... See more keywords
First-principles investigation of adsorption behaviors of small molecules on penta-graphene
Sign Up to like & getrecommendations! Published in 2018 at "Nanoscale Research Letters"
DOI: 10.1186/s11671-018-2687-y
Abstract: The gas-adsorption behaviors of small molecules CO, H2O, H2S, NH3, SO2, and NO on pristine penta-graphene (PG) were investigated using first-principles calculations to explore their potential for use as advanced gas-sensing materials. Results show that,… read more here.
Keywords: behaviors small; graphene; small molecules; adsorption behaviors ... See more keywords
Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection
Sign Up to like & getrecommendations! Published in 2022 at "Membranes"
DOI: 10.3390/membranes12010077
Abstract: Designing a high-performance gas sensor to efficiently detect the hazardous NH3 molecule is beneficial to air monitoring and pollution control. In this work, the first-principles calculations were employed to investigate the adsorption structures, electronic characteristics,… read more here.
Keywords: adsorption; gas; gas sensors; sensors nh3 ... See more keywords