平面应变对二维单层MoSi2N4能带结构和光电性质的影响

doi:10.15541/jim20210317

无机材料学报 ›› 2022, Vol. 37 ›› Issue (5): 527-533.DOI: 10.15541/jim20210317 CSTR: 32189.14.10.15541/jim20210317

所属专题：【材料计算】计算材料(202409)；【信息功能】MAX层状材料、MXene及其他二维材料(202409)

平面应变对二维单层MoSi₂N₄能带结构和光电性质的影响

袁罡¹, 马新国¹^,²(), 贺华², 邓水全³, 段汪洋¹, 程正旺¹, 邹维¹

1. 湖北工业大学理学院, 武汉 430068
2. 湖北省能源光电器件与系统工程技术研究中心, 武汉 430068
3. 中国科学院福建物质结构研究所结构化学国家重点实验室, 福州 350002

收稿日期:2021-05-18 修回日期:2021-07-06 出版日期:2022-05-20 网络出版日期:2021-11-01
通讯作者: 马新国, 教授. E-mail: maxg2013@sohu.com
作者简介:袁罡(1998-), 男, 硕士研究生. E-mail:marvinyuan@163.com
基金资助:
结构化学国家重点实验室科学基金(20210028);国家自然科学基金重点项目(51472081)

Plane Strain on Band Structures and Photoelectric Properties of 2D Monolayer MoSi₂N₄

YUAN Gang¹, MA Xinguo¹^,²(), HE Hua², DENG Shuiquan³, DUAN Wangyang¹, CHENG Zhengwang¹, ZOU Wei¹

1. School of Science, Hubei University of Technology, Wuhan 430068, China
2. Hubei Engineering Technology Research Center of Energy Photoelectric Device and System, Wuhan 430068, China
3. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China

Received:2021-05-18 Revised:2021-07-06 Published:2022-05-20 Online:2021-11-01
Contact: MA Xinguo, professor. E-mail: maxg2013@sohu.com
About author:YUAN Gang (1998-), male, Master candidate. E-mail: marvinyuan@163.com
Supported by:
Science Foundation of State Key Laboratory of Structural Chemistry(20210028);National Natural Science Foundation of China(51472081)

摘要/Abstract

摘要：

二维单层MoSi₂N₄具有优异的载流子输运能力与出色的化学稳定性, 受到了广泛关注, 但其光电性质与外加平面应变间的内在关系尚未展开深入探讨。本研究采用平面波超软赝势方法探索了平面应变对二维单层MoSi₂N₄能带结构和光电性质的影响, 发现单层MoSi₂N₄为间接带隙半导体, 其价带顶由Mo4d轨道和部分N2p轨道杂化而成, 导带底则均由Mo4d轨道组成。在拉应变作用下, 单层MoSi₂N₄的带隙逐渐变窄且光生载流子的有效质量不断减小; 在压应变作用下, 其带隙逐渐变宽, 光生载流子的有效质量缓慢增大。值得注意的是, 当压应变ε=-2.8%时, 体系由间接带隙转变为直接带隙。单层MoSi₂N₄的光学吸收表现出明显的各向异性, 且在平面应变作用下光吸收带边发生了不同程度的移动, 有效地拓展了体系的光谱响应范围, 有利于提升光电特性。这可为进一步研究二维单层MoSi₂N₄在新型可调谐纳米光电器件领域的应用提供理论指导。

关键词: 二维材料, 平面应变, 光电性质, 第一性原理, 能带结构

Abstract:

Two-dimensional (2D) monolayer MoSi₂N₄ has attracted wide attention due to its excellent carrier transport capacity and chemical stability. However, the relationship between its photoelectric properties and applied plane strain has not been thoroughly explored. The effect of plane strain on band structures and photoelectric properties of 2D monolayer MoSi₂N₄ is revealed by the plane-wave ultrasoft pseudopotentials. The results show that the monolayer MoSi₂N₄ is an indirect band gap semiconductor. Its top of valance band is dominated by Mo4d orbitals and partly contributed by N2p orbitals, while its bottom of conduction band is mainly contributed by Mo4d orbitals. Under tensile strain, band gap of monolayer MoSi₂N₄ narrows gradually and effective mass of photogenerated carriers decreases continuously. Under compressive strain, the band gap widens gradually and the effective mass increases slowly. It is worth noting that a compressive strain (ε=-2.8%) results in transition form indirect to direct band gap. Optical absorption of monolayer MoSi₂N₄ exhibits obvious anisotropy, which edge shifts in different degree under the plane strain, effectively expanding the spectral response range of the system and beneficial to the photoelectric properties. These results provide a theoretical guidance for further research on the application of 2D monolayer MoSi₂N₄ in the field of new tunable nano optoelectronic devices.

Key words: two-dimensional material, plane strain, photoelectric property, first-principles, band structure

中图分类号:

O471

袁罡, 马新国, 贺华, 邓水全, 段汪洋, 程正旺, 邹维. 平面应变对二维单层MoSi₂N₄能带结构和光电性质的影响[J]. 无机材料学报, 2022, 37(5): 527-533.

YUAN Gang, MA Xinguo, HE Hua, DENG Shuiquan, DUAN Wangyang, CHENG Zhengwang, ZOU Wei. Plane Strain on Band Structures and Photoelectric Properties of 2D Monolayer MoSi₂N₄[J]. Journal of Inorganic Materials, 2022, 37(5): 527-533.

图/表 8

图1 单层MoSi2N4 3×3超胞的结构俯视图(a)与侧视图(b)

Fig. 1 (a) Top view and (b) side view of 3×3 supercell monolayer MoSi2N4

图2 单层MoSi2N4 (a)不同程度应变下总能量的变化曲线和(b)声子色散曲线

Fig. 2 (a) Total energy under different strain and (b) phonon dispersions of monolayer MoSi2N4

图3 单层MoSi2N4 (a)布里渊区路径, (b)能带结构、态密度图及LUMO-HUMO图

Fig. 3 (a) Path of the Brillouin region, (b) band structure, density of states and LUMO-HUMO diagram of monolayer MoSi2N4

图4 平面应变下单层MoSi2N4的能带结构

Fig. 4 Band structures of monolayer MoSi2N4 under the plane strain

图5 平面应变下单层MoSi2N4的总态密度与分态密度

Fig. 5 Total and partial density of states of monolayer MoSi2N4 under the plane strain Colorful figures are available on website

图6 平面应变下单层MoSi2N4有效质量的变化

Fig. 6 Change of effective mass on monolayer MoSi2N4 under the plane strain

表1 不同平面应变下单层MoSi2N4带隙、有效质量及约化质量的变化情况

Table 1 Band gap, effective mass and reduced mass of monolayer MoSi2N4 under different plane strains

Strain/%	E_g/eV	m_e^*/m₀	m_h^*/m₀	u
-4	2.68	0.676	0.626	0.325
-2	2.26	0.539	0.625	0.289
0	1.79	0.446	0.615	0.258
2	1.35	0.390	0.579	0.233
4	1.01	0.279	0.534	0.183

图7 不同程度平面应变下单层MoSi2N4的光吸收谱

Fig. 7 Optical absorption of monolayer MoSi2N4 under the plane strain

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平面应变对二维单层MoSi₂N₄能带结构和光电性质的影响

Plane Strain on Band Structures and Photoelectric Properties of 2D Monolayer MoSi₂N₄

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