High-throughput calculations screening for new direct band gap superhard carbon allotropes

被引：8

作者：

Wei, Qun ^{[1
]}

Yang, Xinchao ^{[1
]}

Hu, Mingwei ^{[1
]}

Yan, Haiyan ^{[2
]}

Wei, Bing ^{[1
]}

Tong, Wen ^{[1
]}

Yang, Ruike ^{[1
]}

Zhang, Meiguang ^{[3
]}

Zhu, Xuanmin ^{[4
]}

Zhang, Rui ^{[1
]}

机构：

[1] Xidian Univ, Sch Phys & Optoelect Engn, Xian 710071, Peoples R China

[2] Baoji Univ Arts & Sci, Coll Chem & Chem Engn, Baoji 721013, Peoples R China

[3] Baoji Univ Arts & Sci, Coll Phys & Optoelect Technol, Baoji 721016, Peoples R China

[4] Guizhou Univ Finance & Econ, Sch Informat, Guiyang 550025, Peoples R China

来源：

CHINESE JOURNAL OF PHYSICS | 2020年 / 68卷

关键词：

High-throughput calculation; Carbon; Superhard material; ELECTRONIC-PROPERTIES; HARDNESS; DIAMOND; PHASES;

D O I：

10.1016/j.cjph.2020.10.026

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

High-throughput first principles calculations for 109 carbon allotropes were performed. The elastic constants and phonon calculations suggest that these new structures are mechanically and dynamically stable at ambient pressure. Seven direct band gap semiconductor carbon allotropes were uncovered. The Vickers hardness of all seven structures exceeds 40 GPa, indicating that these allotropes are potential superhard materials.

引用

页码：778 / 787

页数：10

共 40 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[2] HEXAGONAL DIAMOND - A NEW FORM OF CARBON [J].

BUNDY, FP ;

KASPER, JS .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (09) :3437-&

[3] A superhard allotrope of carbon: Ibam-C and its BN phase [J].

Cao, Ai-Hua ;

Zhao, Wen-Juan ;

Zhou, Qiong-Yu ;

Gan, Li-Hua .

CHEMICAL PHYSICS LETTERS, 2019, 714 :119-124

[4] Modeling hardness of polycrystalline materials and bulk metallic glasses [J].

Chen, Xing-Qiu ;

Niu, Haiyang ;

Li, Dianzhong ;

Li, Yiyi .

INTERMETALLICS, 2011, 19 (09) :1275-1281

[5] Extracting Crystal Chemistry from Amorphous Carbon Structures [J].

Deringer, Volker L. ;

Csanyi, Gabor ;

Proserpio, Davide M. .

CHEMPHYSCHEM, 2017, 18 (08) :873-877

[6] A New Potential Superhard Phase of OsN2 [J].

Fan, Q. Y. ;

Wei, Q. ;

Yan, H. Y. ;

Zhang, M. G. ;

Zhang, D. Y. ;

Zhang, J. Q. .

ACTA PHYSICA POLONICA A, 2014, 126 (03) :740-746

[7] Structural, mechanical, and electronic properties of P3m1-BCN [J].

Fan, Qingyang ;

Wei, Qun ;

Chai, Changchun ;

Yan, Haiyan ;

Zhang, Meiguang ;

Lin, Zhengzhe ;

Zhang, Zixia ;

Zhang, Junqin ;

Zhang, Dongyun .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2015, 79 :89-96

[8] Elastic and electronic properties of Imm2-and I(4)over-barm2-BCN [J].

Fan, Qingyang ;

Wei, Qun ;

Chai, Changchun ;

Zhang, Meiguang ;

Yan, Haiyan ;

Zhang, Zixia ;

Zhang, Junqin ;

Zhang, Dongyun .

COMPUTATIONAL MATERIALS SCIENCE, 2015, 97 :6-13

[9] Anisotropic elastic and thermal properties of the double perovskite slab-rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure [J].

Feng, Jing ;

Xiao, Bing ;

Zhou, Rong ;

Pan, Wei ;

Clarke, David R. .

ACTA MATERIALIA, 2012, 60 (08) :3380-3392

[10] First-principles study on electronic structure and elastic properties of hexagonal Zr2Sc [J].

Feng, Wenxia ;

Cui, Shouxin ;

Hu, Haiquan ;

Feng, Peng ;

Zheng, Ziye ;

Guo, Yongxin ;

Gong, Zizheng .

PHYSICA B-CONDENSED MATTER, 2010, 405 (20) :4294-4298

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