HSH-carbon: A novel sp<sup>2</sup>−sp<sup>3</sup> carbon allotrope with an ultrawide energy gap

doi:10.1007/s11467-022-1187-9

Front. Phys.

2022, Vol. 17

Issue (6) : 63505 https://doi.org/10.1007/s11467-022-1187-9

RESEARCH ARTICLE

HSH-carbon: A novel sp²−sp³ carbon allotrope with an ultrawide energy gap

Jia-Qi Liu, Qian Gao, Zhen-Peng Hu(

)

School of Physics, Nankai University, Tianjin 300071, China

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Abstract

An sp²-sp³ hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations. The structure of HSH-carbon can be regarded as a template polymerization of [1.1.1]propellane molecules in a hexagonal lattice, as well as, an AA stacking of recently reported HSH-C₁₀ consisting of carbon trigonal bipyramids. Based on calculations, the stability of this structure is demonstrated in terms of the cohesive energy, phonon dispersion, Born−Huang stability criteria, and ab initio molecular dynamics. HSH-carbon is predicted to be a semiconductor with an indirect energy gap of 3.56 eV at the PBE level or 4.80 eV at the HSE06 level. It is larger than the gap of Si and close to the gap of c-diamond, which indicates HSH-carbon is potentially an ultrawide bandgap semiconductor. The effective masses of carriers in the VB and CB edge are comparable with wide bandgap semiconductors such as GaN and ZnO. The elastic behavior of HSH-carbon such as bulk modulus, Young’s modulus and shear modulus is comparable with that of T-carbon and much smaller than that of c-diamond, which suggests that HSH-carbon would be much easier to be processed than c-diamond in practice.

Keywords first-principles calculation novel carbon allotropes pentagonal ring

Corresponding Author(s): Zhen-Peng Hu

About author:

Tongcan Cui and Yizhe Hou contributed equally to this work.

Issue Date: 18 August 2022

Cite this article:

Jia-Qi Liu,Qian Gao,Zhen-Peng Hu. HSH-carbon: A novel sp²−sp³ carbon allotrope with an ultrawide energy gap[J]. Front. Phys. , 2022, 17(6): 63505.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1187-9
https://academic.hep.com.cn/fop/EN/Y2022/V17/I6/63505

Tab.1 Structure data of HSH-carbon.

Fig.1 (a) Top view and (b) side view of HSH-carbon. The solid lines represent the periodical boundary.

Fig.2 (a) The total energy per atom as a function of volume per atom for T-carbon, c-diamond and HSH-carbon, respectively. (b) The phonon dispersion and phonon density of states of HSH-carbon. Average potential energy fluctuation of HSH-carbon during ab initio NpT ensemble simulations under the temperature of (c) 500 K and (d) 800 K with top and side views of structures at the end of the simulations as the inset.

Fig.3 (a) The electronic band structure and its corresponding Brillouin zone path. (b) Projected density of states (PDOS) with Fermi level shifted to 0 eV, with local density of states for the highest branch of valence bands (VB, isosurface value of 0.08 e/Å³) and the lowest branch of conduction bands (CB, isosurface value of 0.18 e/Å³) at Γ point as the inset. (c) The electron localization function (ELF) of HSH-carbon (isosurface value of 0.863). (d) The ELF of a partial methylated [1.1.1]propellane molecule (isosurface value of 0.863). The solid lines in the structure represent the periodical boundary. The isosurfaces of VB, CB and ELF are obtained with Device Studio [36].

Tab.2 Effective mass of carriers−electrons and holes of HSH-carbon.

Material	Reference	B (GPa)	E (GPa)	G (GPa)	$ν$

c-diamond	Ref. [11]	464	1100	522	0.070
T-carbon	Ref. [11]	169	185	70	0.318
HSH-carbon	This work	170	120	43	0.384

Tab.3 Elastic properties, including bulk modulus (B), Young’s modulus (E), shear modulus (G) and Poisson’s ratio (

ν

) of c-diamond, T-carbon and HSH-carbon based on Voigt−Reuss−Hill (VRH) approximation.

Fig.4 Projection of 3D representation in a plane along the

?

001

?

orientation of (a) Young’s modulus, (b) shear modulus, (c) linear compressibility and (d) Poisson’s ratio of HSH-carbon. For figures with multiple curves, blue and red represent the maximum, minimum of the quantities, respectively.

Elastic properties		HSH-carbon

Young’s modulus, E (GPa)	$E max$	530.76
	$E min$	69.03
	$A E = E max / E min$	7.69
Shear modulus, G (GPa)	$G max$	60.42
	$G min$	18.64
	$A G = G max / G min$	3.24
Linear compressibility, $β$	$β max$	2.07
	$β min$	1.70
Poisson’s ratio, $ν$	$ν m a x$	0.85
	$ν m i n$	0.01
	$A ν = ν max / ν min$	85.00

Tab.4 Elastic properties and anisotropy of HSH-carbon.

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