高通量设计具有 Pmna 空间群的三维碳同素异形体

IF 8.1 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Today Advances Pub Date : 2024-04-17 DOI:10.1016/j.mtadv.2024.100486

Qingyang Fan, Heng Liu, Chongdan Ren, Sining Yun, Udo Schwingenschlögl

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引用次数: 0

摘要

基于高通量计算和密度泛函理论，提出了 284 个空间群（53 号）的碳同素异形体。在 14285 个初步确定的候选碳同素异形体中，284 个碳同素异形体通过结构优化、去除重复结构、计算相对焓以及验证机械和热稳定性而得到确认。其中 135 种是金属，55 种是直接带隙半导体（15 种的带隙在 1.0 和 1.5 eV 之间），46 种具有三维导电通道，32 种是超硬，3 种是 I 型狄拉克半金属。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

High-throughput design of three-dimensional carbon allotropes with Pmna space group

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High-throughput design of three-dimensional carbon allotropes with Pmna space group

284 carbon allotropes with space group (No. 53) are proposed based on high-throughput calculations and density functional theory. Out of 14,285 initially identified candidates, 284 carbon allotropes are confirmed by structure optimization, removal of repetitive structures, calculation of relative enthalpies, and verification of the mechanical and thermal stabilities. Among them, 135 are metals, 55 are direct band gap semiconductors (in 15 cases with a band gap between 1.0 and 1.5 eV), 46 have three-dimensional conductive channels, 32 are superhard, and 3 are type-I Dirac semimetals.

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来源期刊

Materials Today Advances MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

14.30

自引率

2.00%

发文量

116

审稿时长

32 days

期刊介绍： Materials Today Advances is a multi-disciplinary, open access journal that aims to connect different communities within materials science. It covers all aspects of materials science and related disciplines, including fundamental and applied research. The focus is on studies with broad impact that can cross traditional subject boundaries. The journal welcomes the submissions of articles at the forefront of materials science, advancing the field. It is part of the Materials Today family and offers authors rigorous peer review, rapid decisions, and high visibility.