二维BCN的新结构及光电性质的第一性原理研究

濮春英; 李春萍; 吕林霞; 周大伟; 唐鑫

doi:10.37188/CJL.20200179

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二维BCN的新结构及光电性质的第一性原理研究

理论计算及光谱分析 | 更新时间：2020-10-12

- 二维BCN的新结构及光电性质的第一性原理研究
- Structure and Optoelectronic Properties for Two Dimensional BCN from First-principles Calculations
- 发光学报 2020年41卷第10期页码：1294-1301
- 作者机构：
  
  1.南阳师范学院物理与电子工程学院, 河南南阳 473061
  2.中国人民解放军空军航空大学基础部, 吉林长春 130022
  3.桂林理工大学材料科学与工程学院, 广西桂林 541004
- 作者简介：
  
  [ "濮春英(1979-), 女, 黑龙江安达人, 博士, 副教授, 2012年于大连理工大学获得博士学位, 主要从事功能材料结构预测与光电性质的研究。E-mail: puchunying@126.com" ]
- 基金信息：
  
  国家自然科学基金(51501093);国家自然科学基金河南联合基金(U1904179)
- DOI：10.37188/CJL.20200179
  中图分类号： O469
- 纸质出版日期：2020-10，
  
  收稿日期：2020-6-28，
  
  录用日期：2020-7-17
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濮春英, 李春萍, 吕林霞, 等. 二维BCN的新结构及光电性质的第一性原理研究[J]. 发光学报, 2020,41(10):1294-1301.

Chun-ying PU, Chun-ping LI, Lin-xia LYU, et al. Structure and Optoelectronic Properties for Two Dimensional BCN from First-principles Calculations[J]. Chinese Journal of Luminescence, 2020,41(10):1294-1301.
濮春英, 李春萍, 吕林霞, 等. 二维BCN的新结构及光电性质的第一性原理研究[J]. 发光学报, 2020,41(10):1294-1301. DOI： 10.37188/CJL.20200179.

Chun-ying PU, Chun-ping LI, Lin-xia LYU, et al. Structure and Optoelectronic Properties for Two Dimensional BCN from First-principles Calculations[J]. Chinese Journal of Luminescence, 2020,41(10):1294-1301. DOI： 10.37188/CJL.20200179.

摘要

采用粒子群优化算法的结构预测程序CALYPSO结合基于密度泛函理论的VASP软件包对B

进行结构预测，得到新的二维BCN结构，该结构由6个B、6个C、6个N组成类石墨烯六角结构，其中B—N、B—C—N以及C—C之间形成的六环是稳定BCN结构的关键。凝聚能和声子谱计算结果表明二维BCN在热力学和动力学上均是稳定的。能带结构和电子态密度的计算分析表明BCN是禁带宽度为2.60 eV直接带隙半导体。基于形变势理论，计算了BCN新结构的载流子迁移率，发现BCN在"之"字边和"扶手"边方向上的电子迁移率分别为632.5，923.3 cm

·V

-1

·s

-1

，而空穴在两个方向上的迁移率分别为765.7，622.6 cm

·V

-1

·s

-1

，迁移率的值明显高于MoS

的载流子迁移率，相对较高的迁移率说明二维BCN具有较好的输运性质。光学性质的计算研究表明BCN的介电函数虚部峰值同吸收谱和光电导率的实部峰值吻合得很好，可见光范围内的吸收峰位于光子能量~2.61 eV处，可见光范围内的吸收主要归因于电子从价带顶到导带底的跃迁。本研究结果为实验上实现原子比为6:6:6的BCN的制备以及BCN在光电器件方面的应用提供了重要的理论依据。

Abstract

By means of the particle swarm optimization algorithm and density functional theory on two dimensional B

structure prediction

we predicted that the lower-energy structure of BCN monolayer composed of C

and B

ring

is vital to structural stability. The calculation of cohesive energy and phonon spectra indicate that the BCN is stable thermally and dynamically

respectively. Our HSE06 calculation shows that BCN is a direct-gap semiconductor with a band-gap of 2.60 eV. Furthermore

based on the deformation potential theory

the BCN monolayer has electron mobility (632.5 cm

·V

-1

·s

-1

along "zigzag" direction and 923.3 cm

·V

-1

·s

-1

along "armchair" direction

respectively) and hole mobility (765.7 cm

·V

-1

·s

-1

along "zigzag" direction and 622.6 cm

·V

-1

·s

-1

along "armchair" direction

respectively)

higher than that of MoS

. The higher carrier mobility indicates that BCN has good transport property. The calculation of optical properties shows that the peak of dielectric function of BCN is in good agreement with the peak of absorption spectrum and photoconductivity. The absorption peak in the visible light range is located at the photon energy of ~2.61 eV

which mainly originates the electron transition from the valence band maximum to the conduction band minimum. The results of this study provide a theoretical basis for the application of BCN in optoelectronic devices.

关键词

结构预测二维BCN光电性质第一性原理

Keywords

structure searchingtwo dimensional BCNelectric propertiesfirst-principle

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