ZrSSe、HfSSe及其二维异质结界面特征和介电特性研究  

Dielectric Properties and Interface Characteristics of ZrSSe,HfSSe and Their 2D Heterojunctions

作　　者：杜恭贺 胡旭东 杨倩文 徐永刚 任兆玉[2] 赵奇一 DU Gonghe;HU Xudong;YANG Qianwen;XU Yonggang;REN Zhaoyu;ZHAO Qiyi(School of Science,Xi'an University of Posts&Telecommunications,Xi'an 710121,China;Institute of Photonics&Photon-technology,Northwest University,Xi'an 710069,China)

机构地区：[1]西安邮电大学理学院,西安710121 [2]西北大学光子学与光子技术研究所,西安710069

出　　处：《光子学报》2023年第8期214-227,共14页Acta Photonica Sinica

基　　金：陕西省教育厅专项科研计划(No.20JK0905);国家自然科学基金青年科学基金(No.62004162)。

摘　　要：利用第一性原理结合HSE06杂化泛函理论研究了ZrSSe、HfSSe及相关异质结的电子和介电特性。单层ZrSSe和HfSSe的电子结构计算结果表明,其为间接带隙半导体,带隙分别为1.196 0 eV和1.040 2 eV。观察发现,能带结构出现了明显的带嵌套(Band nesting)现象,说明ZrSSe和HfSSe在光照条件下能够产生强烈的光与物质相互作用。并且,材料由S原子与Se原子p轨道电子跃迁产生的介电特性在红外和可见光范围表现出优异的吸收性能。此外,对结构的局部平面平均态密度进行分析表明,基于ZrSSe和HfSSe可以形成三种不同界面特征的异质结,且与带边界相关的电荷密度分布在两种材料上。对ZrSSe/HfSSe异质结的光吸收谱计算发现,其吸收峰主要出现在红外和可见光范围内,其峰值吸收系数最高可达1.26×10~6 cm^(-1)。对异质结的能量损失谱计算可知,ZrSSe/HfSSe异质结在可见光范围内具有较高的吸收率。研究揭示了两面神结构材料及其异质结的光物理性质,推动了这些材料在新型光电器件中的应用。Once graphene was discovered,it has attracted the attention of the scientific community because of its excellent mechanical,electrical and optical properties,and has pushed the development of nanotechnology to an unprecedented height.Two-dimensional (2D) Transition Metal Chalcogenides(TMDs),as an important part of nanomaterials,not only inherit the excellent physical properties of Graphene,but also make up for the shortcomings of photoelectric applications caused by the zero-band gap and semimetal properties of Graphene.It is found that transition metal chalcogenides have widespread application value in photoelectric devices,spintronics,catalysis,biochemical detection,supercapacitors,solar cells,lithium ion batteries and other fields.It is worth noting that two-dimensional Janus structural materials,as a new type of two-dimensional layered nanomaterials,have more abundant photophysical properties than traditional transition metal chalcogenides on account of the different types of atoms on both sides of the transition metal in the Janus structure,and their various surface interface structures that provide convenient conditions for the construction of different types of heterojunctions.Therefore,the calculation and analysis of the photoelectric properties of two-dimensional Janus structural materials and related heterojunctions has been an important aspect of theoretical research on two-dimensional layered nanomaterials in recent years.At present,there are relatively few reports about the dielectric properties of two-dimensional Janus materials,and the analysis of the generation mechanism of dielectric properties needs to be further strengthened.The traditional density functional theory has become an indispensable calculation method for the theoretical study of the physical properties of multiparticle systems.Due to the existence of van der Waals interaction in 2D layered nanomaterials and the tremendous influence of electron orbital hybridization on their photoelectric properties,we use density functional theory,v

关 键 词：两面神结构材料 异质结 第一性原理 HSE06杂化泛函 

分 类 号：O472[理学—半导体物理]