Abstract
Graphitic carbon nitride (g-C3N4) nanotubes are recently gaining increasing interest due to their extraordinary physicochemical properties. In the following, we report on simulations using a method of nonequilibrium molecular dynamics and focus on the thermal conductivity variation of g-C3N4 nanotubes with respect to different temperatures, diameters, and chiral angles. In spite of the variation of diameters and chiral angles, the structure of nanotubes possesses high stability in the temperature range from 200 K to 600 K. Although there is little change of the thermal conductivity per unit arc length for nanotubes with the same diameter at different temperatures, it decreases significantly with increasing diameters at the same temperature. The thermal conductivity at different chiral angles has little to do with how temperature changes. Simulation results show that the vibrational density of states of nanotubes distributed, respectively, at ∼11 THz and ∼32 THz, indicating that heat in nanotubes is mostly carried by phonons with frequencies lower than 10 THz.
Highlights
Graphitic carbon nitride (g-C3N4) is a two-dimensional semiconductor material with graphene-like single-layer structure [1]
Bian et al [8] further improved their hydrogen evolution ability by depositing Pt nanoparticles on the tube wall. g-C3N4 nanotubes synthesized by the two-step method displayed 12 times higher photocatalytic efficiency than that of bulk materials when decomposing rhodamine B [9]
Most of these research studies on g-C3N4 nanotubes are focused on their photoelectric properties; very few discussed their thermodynamic properties, especially thermal conductivity
Summary
Graphitic carbon nitride (g-C3N4) is a two-dimensional semiconductor material with graphene-like single-layer structure [1]. It has attracted tremendous attention and has been widely applied in many fields because of the stable physicochemical and excellent electro-optical properties, such as the production of hydrogen from water photolysis [2], battery production [3], photocatalysis [4, 5], and electrochemistry [6] processes. One-dimensional nanotube structural g-C3N4 analogous materials have been successfully prepared [7], and enormous progress has been made in both experimental research and theoretical explorations. E lack of cognition of the thermal conductivity of g-C3N4 greatly prevents the in-depth understanding of g-C3N4 nanotubes and their applications G-C3N4 is often used to make composites, and its thermal conductivity may significantly affect the nature of the composites and the catalysis process. e lack of cognition of the thermal conductivity of g-C3N4 greatly prevents the in-depth understanding of g-C3N4 nanotubes and their applications
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