Penta-C20: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

Zhang, Wei; Chai, Changchun; Fan, Qingyang; Song, Yanxing; Yang, Yintang

doi:10.3390/ma13081926

Open AccessArticle

Penta-C₂₀: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

by

Wei Zhang

^1,*

,

Changchun Chai

¹,

Qingyang Fan

^2,*,

Yanxing Song

¹ and

Yintang Yang

¹

Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China

²

College of Information and Control Engineering, Xi’an University of Architecture and Technology, Xi’an 710055, China

^*

Authors to whom correspondence should be addressed.

Materials 2020, 13(8), 1926; https://doi.org/10.3390/ma13081926

Submission received: 20 March 2020 / Revised: 15 April 2020 / Accepted: 16 April 2020 / Published: 19 April 2020

(This article belongs to the Section Carbon Materials)

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Abstract

A metastable sp³-bonded carbon allotrope, Penta-C₂₀, consisting entirely of carbon pentagons linked through bridge-like bonds, was proposed and studied in this work for the first time. Its structure, stability, and electronic and mechanical properties were investigated based on first-principles calculations. Penta-C₂₀ is thermodynamically and mechanically stable, with equilibrium total energy of 0.718 and 0.184 eV/atom lower than those of the synthesized T-carbon and supercubane, respectively. Penta-C₂₀ can also maintain dynamic stability under a high pressure of 100 GPa. Ab initio molecular dynamics (AIMD) simulations indicates that this new carbon allotrope can maintain thermal stability at 800 K. Its Young’s modulus exhibits mechanical anisotropy. The calculated ideal tensile and shear strengths confirmed that Penta-C₂₀ is a superhard material with a promising application prospect. Furthermore, Penta-C₂₀ is a direct band gap carbon based semiconducting material with band gap of 2.89 eV.

Keywords: carbon allotrope; superhard materials; direct band gap; mechanical property; stability

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MDPI and ACS Style

Zhang, W.; Chai, C.; Fan, Q.; Song, Y.; Yang, Y. Penta-C₂₀: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon. Materials 2020, 13, 1926. https://doi.org/10.3390/ma13081926

AMA Style

Zhang W, Chai C, Fan Q, Song Y, Yang Y. Penta-C₂₀: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon. Materials. 2020; 13(8):1926. https://doi.org/10.3390/ma13081926

Chicago/Turabian Style

Zhang, Wei, Changchun Chai, Qingyang Fan, Yanxing Song, and Yintang Yang. 2020. "Penta-C₂₀: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon" Materials 13, no. 8: 1926. https://doi.org/10.3390/ma13081926

APA Style

Zhang, W., Chai, C., Fan, Q., Song, Y., & Yang, Y. (2020). Penta-C₂₀: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon. Materials, 13(8), 1926. https://doi.org/10.3390/ma13081926

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Penta-C₂₀: A Superhard Direct Band Gap Carbon Allotrope Composed of Carbon Pentagon

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