A new carbon allotrope with high carrier mobility and optical absorption

Zhigang Shao; Guangyu Zhou; Canglong Wang; Lei Yang

doi:10.1039/d4cp02685c

A new carbon allotrope with high carrier mobility and optical absorption

Phys Chem Chem Phys. 2024 Dec 11. doi: 10.1039/d4cp02685c. Online ahead of print.

Authors

Zhigang Shao^{1

2}, Guangyu Zhou^{1

2}, Canglong Wang^{3

4}, Lei Yang^{3

4}

Affiliations

¹ Guangdong Basic Research Center of Excellence for Structure and Fundamental Interactions of Matter, Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University, Guangzhou, China. zgshao@scnu.edu.cn.
² Guangdong-Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, Guangzhou, China.
³ Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou, China.
⁴ School of Nuclear Science and Technology, University of Chinese Academy of Sciences, Beijing, China.

PMID: 39659292
DOI: 10.1039/d4cp02685c

Abstract

Carbon atom has different bonding modes, which provides the possibility for the existence of multilayer carbon allotropes. Among these bonding modes, the sp³ hybrid bonding mode often causes atoms to be noncoplanar. This provides the possibility for the emergence of two-dimensional (2D) multilayer materials. In this work, a new 2D multilayer carbon allotrope named trilaminar buckled T-graphene is proposed. Carbon atoms have sp² and sp³ hybridization in this structure. It is nonmagnetic and has an indirect band gap of 1.70 eV. It has mechanical stability and dynamic stability, and formation energy calculations also prove that it is stable. Thermal stability calculations results indicate that it does not change the bonding pattern at 1000 K. It is an elastically soft material with a low value of elastic constants. This structure shows amazing electrical properties, which has a high hole mobility of close to 3071 cm² V^-1 s^-1. Optical property calculations results show that it has an optical gap of 1.70 eV and an ultrahigh absorption in visible and near ultraviolet light. Considering all its properties, this structure has great application potential in high-speed electronic and optoelectronic devices, optical filters, modified substrates, and adsorption sensors.