A new two-dimensional all-sp3 carbon allotrope with an indirect band gap and superior carrier mobility
Literature Information
Xing Yang, Yuwei Wang, Ruining Xiao, Tao Wen, Yulin Shen, Huanxiang Liu, Yongfu Wang
The success of fascinating graphene has motivated much interest in exploiting new two-dimensional (2D) carbon allotropes with excellent electronic and mechanical properties such as graphdiyne and penta-graphene. However, there are only very few reported structures for stable 2D all-sp3 carbon allotropes. Here, we proposed a new 2D all-sp3 carbon allotrope, named as TTH-carbon. Using first-principles calculations, we investigated its structure, stability, elastic constants, band structure, carrier mobility and optical properties. The results show that it exhibits good stability. Meanwhile, it possesses a total monolayer thickness of 1.35 Å and an indirect band gap of 3.23 eV, comparable to those of well-known penta-graphene (1.20 Å and 3.25 eV). The calculated mechanical and optical properties of TTH-carbon strongly depend on the crystal orientation. The mobilities of electrons and holes along the y direction are ∼3000 cm2 V−1 s−1, which are ten times of its carrier mobilities along the x direction and three times of that of black phosphorus (∼1000 cm2 V−1 s−1). The proposed structure richens the 2D all-sp3 carbon allotropes and its properties make it a promising material for nanoelectronic and photoelectronic devices.
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