Work

Four new tetragonal superhard sp3 carbon allotropes with wide direct band gaps

Year: 2024

Type: article

Abstract: In this study, four new tetragonal sp 3 carbon allotropes with high dynamic and mechanical stabilities ( I 4 1 / acd -C112, I 4/ mcm -C128, I 4/ mcm -C112, and I 4 1 / amd -C64) were predicted using first-principles calculations. The I 4 1 / acd -C112, I 4/ mcm -C128, I 4/ mcm -C112, and I 4 1 / amd -C64 allotropes exhibited semiconductor behavior, as confirmed by their wide band gaps (calculated to be 3.80, 3.22, 3.56, and 3.51 eV, respectively) and superhardness, as evidenced through hardness and ideal strength calculations.

Source: Results in Physics

DOI: 10.1016/j.rinp.2024.107942

Authors: Xiaofei Jia, Qun Wei, Meiguang Zhang, Xuanmin Zhu

Institutions: Xidian University, Baoji University of Arts and Sciences, Guizhou University of Finance and Economics

Language: English

Topic: Boron and Carbon Nanomaterials Research

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,690