Tuning the electronic, mechanical, thermal, and optical properties of tetrahexcarbon via hydrogenation

Effect of Reinforcement Fiber Arrangement on Thermal and Mechanical Properties of High Silica/Phenolic Resin Insulation Layer

“…Patra et al [10] utilized a platinum-rhodium furnace to heat the sample from normal temperature to 1250 °C in nitrogen to simulate a hightemperature environment and adopted a combination of SEM and EDS to study the microstructure and thermal properties of ultrahigh-temperature ceramic-infiltrated carbon fiber composites at different temperatures. Kilic et al [11] introduced the Nose-Hover thermostat to achieve temperature control, making it increase from 300 K to 900 K, and studied the energy, dynamic, thermal, and mechanical stability of TH-carbon. Torres-Herrador [12] developed a test methodology for determining the heat capacity and required heat of pyrolysis for carbon composites, which heated the carbon composite sample from normal temperature to 1100 K in an inert argon atmosphere by the platinum furnace.…”

First-Principles Study of Fluorinated Tetrahexcarbon: Stable Configurations, Thermal, Mechanical, and Electronic Properties

“…For instance, hydrogenation in graphene transforms the hybridization of carbon from sp 2 to sp 3 , changes its nature of electronic states from the semimetallic feature into a wide band gap semiconductor and induces magnetic moments and the extreme modification of the optoelectronic and transport properties. ,− Very recently, Kilic et. al reported the tunability of the phononic and electronic band gap and the direct–indirect–direct band gap transitions in TH-carbon by hydrogenation . There is a significant chemical bonding interaction between halogen atoms and carbon atoms due to the strong electron affinities of halogen atoms, which play a critical role in geometric structures and electronic properties.…”

“…By designing the hybridization of carbon, we can change the essential phyical and chemical properties of these systems. 16 Both experimental and theoretical efforts have revealed that chemical functionalizations of the carbon allotropes with adatom (H, F, O, and so forth) and ad-molecules (OH) can modify the hybridization of carbons. Hydrogenation 5,17 and halogenation (especially with fluorine atoms) 6,18,19 of graphene have been intensively investigated in recent years because of their many unique properties.…”

“…al reported the tunability of the phononic and electronic band gap and the direct−indirect−direct band gap transitions in TH-carbon by hydrogenation. 16 There is a significant chemical bonding interaction between halogen atoms and carbon atoms due to the strong electron affinities of halogen atoms, which play a critical role in geometric structures and electronic properties. Recently, fluorinated graphene has been reported to be more stable than hydrogenated graphene at higher temperatures.…”

“…By applying a simple Stone–Wales transformation in PG, sp 2 –sp 3 -hybridized TH-carbon, energetically more favorable than PG, has been recently predicted to be a stable two-dimensional-layered semiconductor with an intrinsic direct band gap and presents high electron mobility and highly anisotropic electronic properties. By designing the hybridization of carbon, we can change the essential phyical and chemical properties of these systems …”