A new two-dimensional all-sp3carbon allotrope with an indirect band gap and superior carrier mobility

Xing Yang, Yuwei Wang, Ruining Xiao, Tao Wen, Yulin Shen, Huanxiang Liu, Yongfu Wang, Ruiyun Li, Xiaojun Yao

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


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-sp3carbon allotropes. Here, we proposed a new 2D all-sp3carbon 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 theydirection are ∼3000 cm2V−1s−1, which are ten times of its carrier mobilities along thexdirection and three times of that of black phosphorus (∼1000 cm2V−1s−1). The proposed structure richens the 2D all-sp3carbon allotropes and its properties make it a promising material for nanoelectronic and photoelectronic devices.

Original languageEnglish
Pages (from-to)2906-2913
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number4
Publication statusPublished - 28 Jan 2021
Externally publishedYes


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