期刊
C-JOURNAL OF CARBON RESEARCH
卷 7, 期 1, 页码 -出版社
MDPI
DOI: 10.3390/c7010005
关键词
density functional perturbation theory (DFPT); linear thermal expansion coefficient; bulk modulus; hybrid material; graphene; hexagonal boron nitride (h-BN); specific heat capacity at constant pressure
资金
- Center for High Performance Computing (CHPC), South Africa
HCBN is a hybrid 2D material combining the thermal merits of graphene and h-BN with the electronic structure characteristic of a semiconductor. It exhibits promising thermal properties, including a smaller thermal contraction at low temperatures compared to parent systems.
In an attempt to push the boundary of miniaturization, there has been a rising interest in two-dimensional (2D) semiconductors with superior electronic, mechanical, and thermal properties as alternatives for silicon-based devices. Due to their fascinating properties resulting from lowering dimensionality, hexagonal boron nitride (h-BN) and graphene are considered promising candidates to be used in the next generation of high-performance devices. However, neither h-BN nor graphene is a semiconductor due to a zero bandgap in the one case and a too large bandgap in the other case. Here, we demonstrate from first-principles calculations that a hybrid 2D material formed by cross-linking alternating chains of carbon and boron nitride (HCBN) shows promising characteristics combining the thermal merits of graphene and h-BN while possessing the electronic structure characteristic of a semiconductor. Our calculations demonstrate that the thermal properties of HCBN are comparable to those of h-BN and graphene (parent systems). HCBN is dynamically stable and has a bandgap of 2.43 eV. At low temperatures, it exhibits smaller thermal contraction than the parent systems. However, beyond room temperature, in contrast to the parent systems, it has a positive but finitely small linear-thermal expansion coefficient. The calculated isothermal bulk modulus indicates that at high temperatures, HCBN is less compressible, whereas at low temperatures it is more compressible relative to the parent systems. The results of our study are important for the rational design of a 2D semiconductor with good thermal properties.
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