Comparative investigation of the mechanical, electrical and thermal transport properties in graphene-like C3B and C3N
Comparative investigation of the mechanical, electrical and thermal transport properties in graphene-like C3B and C3N
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类石墨烯 C3B 和 C3N 机械、电和热传输性能的比较研究
DOI：
10.1063/1.5122678
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发表时间：
2019-12
影响因子：
3.2
通讯作者：
Maozhu Sun
中科院分区：
文献类型：
--
作者：
Haifeng Wang;Qingfang Li;Hongzhe Pan;Yan Gao;Maozhu Sun
通过使用基于密度泛函理论（DFT）的最先进的第一性原理计算，我们进行了最近合成的类石墨烯C3 B和C3 N纳米片的机械，电气和面内热输运性质的比较研究。DFT结果表明，单层C3 B的弹性模量、面内刚度和极限抗拉强度明显低于C3 N，而C3 B的破坏行为具有明显的各向异性。这两种单层材料被发现作为半导体的间接带隙约为1.78 eV和1.15 eV的HSE 06水平，和它们的载流子迁移率表现出显着的各向异性。此外，发现C3 B的电子迁移率远高于其空穴迁移率，而对于C3 N，情况正好相反。对于热输运性质，正如预期的那样，单层C3 B的本征晶格热导率（301 W/m K，300 K）也低于C3 N的本征晶格热导率（380 W/m K，300 K），而在C3 B中发现更大的面内热导率的各向异性。这两个石墨烯单分子膜的声子热输运的基本机制进行了深入的讨论和比较。本文采用基于密度泛函理论（DFT）的第一性原理计算方法，对最近合成的类石墨烯C3 B和C3 N纳米片的力学、电学和面内热输运性质进行了比较研究。DFT结果表明，单层C3 B的弹性模量、面内刚度和极限抗拉强度明显低于C3 N，而C3 B的破坏行为具有明显的各向异性。这两种单层材料被发现作为半导体的间接带隙约为1.78 eV和1.15 eV的HSE 06水平，和它们的载流子迁移率表现出显着的各向异性。此外，发现C3 B的电子迁移率远高于其空穴迁移率，而对于C3 N，情况正好相反。对于热输运性质，正如预期的那样，单层C3 B的本征晶格热导率（300 K时为301 W/m K）也低于C3 N的本征晶格热导率（300 K时为380 W/m K），这是由于单层C3 B的本征晶格热导率低于C3 N的本征晶格热导率。
By using state-of-the-art first-principles calculations based on density functional theory (DFT), we conduct a comparative study of the mechanical, electrical, and in-plane thermal transport properties of recently synthesized graphenelike C3B and C3N nanosheets. Our DFT results reveal that the monolayer C3B remarkably possesses a lower elastic modulus and in-plane stiffness as well as ultimate tensile strength compared to C3N, while obviously stronger anisotropy in failure behavior is found in C3B sheets. Both monolayer materials are found as semiconductors with indirect bandgaps of about 1.78 eV and 1.15 eV at the HSE06 level, and their carrier mobilities demonstrate remarkable anisotropy. Additionally, the electron mobility of C3B is found to be much higher than its hole mobility, while for C3N, the reverse is true. For the thermal transport properties, as expected, the intrinsic lattice thermal conductivity of the monolayer C3B (301 W/m K at 300 K) is also lower than that of C3N (380 W/m K at 300 K), while much great anisotropy of in-plane thermal conductivity is found in C3B. The underlying mechanisms governing the phonon thermal transport of these two graphenelike monolayers are thoroughly discussed and compared. Our research will benefit future theoretical research and practical application of these two novel boron-carbide and carbon-nitride materials.By using state-of-the-art first-principles calculations based on density functional theory (DFT), we conduct a comparative study of the mechanical, electrical, and in-plane thermal transport properties of recently synthesized graphenelike C3B and C3N nanosheets. Our DFT results reveal that the monolayer C3B remarkably possesses a lower elastic modulus and in-plane stiffness as well as ultimate tensile strength compared to C3N, while obviously stronger anisotropy in failure behavior is found in C3B sheets. Both monolayer materials are found as semiconductors with indirect bandgaps of about 1.78 eV and 1.15 eV at the HSE06 level, and their carrier mobilities demonstrate remarkable anisotropy. Additionally, the electron mobility of C3B is found to be much higher than its hole mobility, while for C3N, the reverse is true. For the thermal transport properties, as expected, the intrinsic lattice thermal conductivity of the monolayer C3B (301 W/m K at 300 K) is also lower than that of C3N (380 W/m K at 300 K), w...
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