First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC

doi:10.1088/1674-1056/28/1/013101

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 13101-013101.doi: 10.1088/1674-1056/28/1/013101

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC

Qiang Li(李强), Zhen-Ling Wang(王振玲), Yu-Cheng Yu(于玉城), Lan Ma(马兰), Shao-Li Yang(杨绍利), Hai-Bo Wang(王海波), Rui Zhang(张锐)

1 College of Vanadium and Titanium, Panzhihua University, Panzhihua 617000, China;
2 Condensed Matter Science and Technology Institute and Department of Physics, Harbin Institute of Technology, Harbin 150080, China

收稿日期:2018-08-28 修回日期:2018-10-17 出版日期:2019-01-05 发布日期:2019-01-05
通讯作者: Qiang Li E-mail:wslypq@126.com
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2013CB632900), the Science and Technology Planning Project of Sichuan Province, China (Grant Nos. 2018JY0422 and 2018JY0325), the Department of Education of Sichuan Province, China (Grant No. 18ZA0290), and the Doctor Research Start-up Foundation of Panzhihua University, China (Grant No. 0210600049).

First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC

Qiang Li(李强)¹, Zhen-Ling Wang(王振玲)¹, Yu-Cheng Yu(于玉城)¹, Lan Ma(马兰)¹, Shao-Li Yang(杨绍利)¹, Hai-Bo Wang(王海波)¹, Rui Zhang(张锐)²

1 College of Vanadium and Titanium, Panzhihua University, Panzhihua 617000, China;
2 Condensed Matter Science and Technology Institute and Department of Physics, Harbin Institute of Technology, Harbin 150080, China

Received:2018-08-28 Revised:2018-10-17 Online:2019-01-05 Published:2019-01-05
Contact: Qiang Li E-mail:wslypq@126.com
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2013CB632900), the Science and Technology Planning Project of Sichuan Province, China (Grant Nos. 2018JY0422 and 2018JY0325), the Department of Education of Sichuan Province, China (Grant No. 18ZA0290), and the Doctor Research Start-up Foundation of Panzhihua University, China (Grant No. 0210600049).

摘要/Abstract

摘要：

Using the first-principles method, we predict an orthorhombic boron-carbon binary structure with space group Imm2. This structure is verified to be dynamically and mechanically stable, and possesses a cavity of 27.5 Å² that makes it a potential molecular sieve material. The C sp² and sp³ hybridized bonding in Imm2 BC is an important factor for its structural stability. The energy band calculations reveal that Imm2 BC is a semiconductor with a band gap of 1.3 eV and has a promising application in the electro-optic field. The lattice thermal conductivity along the crystal [100] direction at room temperature is 186 W·m^-1·K^-1, that is about 5 times higher than those along the [010] and [001] directions, which stems from the different group velocity along the crystal direction. Moreover, the acoustic-optical coupling is important for heat transport in Imm2 BC, and the contribution of optical phonons to lattice thermal conductivity in the [100], [010], and [001] directions is 49%, 59%, and 61%, respectively. This study gives a fundamental understanding of the structural, electronic, elastic, and heat transport properties in Imm2 BC, further enriching the family of boron-carbon binary compounds.

关键词: first principles, boron-carbon binary, electronic structure, thermal properties

Abstract:

Key words: first principles, boron-carbon binary, electronic structure, thermal properties

中图分类号: (Ab initio calculations)

31.15.A-

77.65.-j (Piezoelectricity and electromechanical effects) 77.84.Cg (PZT ceramics and other titanates)

李强, 王振玲, 于玉城, 马兰, 杨绍利, 王海波, 张锐. First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC[J]. 中国物理B, 2019, 28(1): 13101-013101.

Qiang Li(李强), Zhen-Ling Wang(王振玲), Yu-Cheng Yu(于玉城), Lan Ma(马兰), Shao-Li Yang(杨绍利), Hai-Bo Wang(王海波), Rui Zhang(张锐). First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC[J]. Chin. Phys. B, 2019, 28(1): 13101-013101.

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First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC

First-principles study of structural, electronic, elastic, and thermal properties of Imm2-BC

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