华东师范大学学报（自然科学版） >

2022 , Vol. 2022 >Issue 4: 114 - 119

DOI: https://doi.org/10.3969/j.issn.1000-5641.2022.04.011

物理学与电子学

C3N带隙调控的第一性原理研究

  • 赵威 ,
  • 袁清红
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  • 华东师范大学 精密光谱科学与技术国家重点实验室, 上海　200241

收稿日期: 2021-04-23

  网络出版日期: 2022-07-19

基金资助

国家自然科学基金(21673075)

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Bandgap tuning of C3N: A first-principles study

  • Wei ZHAO ,
  • Qinghong YUAN
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  • State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai　200241, China

Received date: 2021-04-23

  Online published: 2022-07-19

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摘要

采用基于密度泛函理论 (Density Functional Theory, DFT) 的第一性原理计算, 研究了堆垛方式、层数及外加电场对C3N的带隙调控. 考察了AA-1型、 AA-2型、 AB-1型和AB-2型这4种堆垛结构, 计算表明, AB-2型堆垛结构能量最为有利. 通过HSE06杂化泛函对带隙进行了精确计算, 发现AA型堆垛与AB型堆垛的双层C3N存在较大的带隙差异, AA型堆垛结构的带隙要明显小于AB型堆垛结构. 此外, 还发现C3N的带隙可由单层的1.21 eV调控到体相的0.69 eV; 通过施加外加垂直电场, 可以将具有AB-2型堆垛结构的双层、三层和四层C3N半导体调控为趋于零带隙的金属.

关键词： 第一性原理计算; C3N; 堆垛; 带隙调控

本文引用格式

赵威 , 袁清红 . C3N带隙调控的第一性原理研究[J]. 华东师范大学学报（自然科学版）, 2022 , 2022(4) : 114 -119 . DOI: 10.3969/j.issn.1000-5641.2022.04.011

Abstract

In this paper, bandgap tuning of C3N through the stacking pattern, layer number, and external electric field were investigated by employing first-principles density functional theory (DFT) calculations. Four stacking structures—namely AA-1, AA-2, AB-1, and AB-2—were investigated in our study; the calculation results showed that the AB-2 structure was the most energetically favorable. Accurate calculations of the bandgap by the HSE06 hybrid functional revealed a large bandgap difference between the C3N bilayers with AA and AB stacking; specifically, structures with AA stacking had much smaller bandgap than those with AB stacking. Moreover, we found that the bandgap of C3N decreases from 1.21 eV for a single layer to 0.69 eV for the AB-2 bulk structure. By applying a vertical electric field, the bandgap of a C3N bilayer, tri-layer, and four-layer with AB-2 stacking can be tuned to a nearly metallic state.

Key words： first-principles calculations; C3N; stacking; bandgap tuning

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