掺杂效应对二钙氮化物电子特性的调控  

The doping effects of monolayer Ca_(2)N on electronic states:A first-principles calculation

作　　者：苗亚萍 郭萌生 肖淑莉 吴帆 樊威 Yaping Miao;Mengsheng Guo;Shuli Xiao;Fan Wu;Wei Fan(School of Textile Science and Engineering,Xi’an Polytechnic University,Xi’an 710048,China;Key Laboratory of Functional Textile Materials and Products,Ministry of Education,Xi’an Polytechnic University,Xi’an 710048,China)

机构地区：[1]西安工程大学纺织科学与工程学院,西安710048 [2]西安工程大学功能型纺织材料及制品教育部重点实验室,西安710048

出　　处：《科学通报》2025年第4期612-620,共9页Chinese Science Bulletin

基　　金：国家自然科学基金(52202111);西安市科技局农业技术攻关一般项目(NYGG0115);大学生创新创业训练计划创业训练项目(S202310709120)资助。

摘　　要：具有层状结构的二维二钙氮化物(Ca_(2)N)因其优异的电子性能而在下一代微电子领域中备受关注.本文基于密度泛函理论的第一性原理计算研究了掺杂效应对二维Ca_(2)N结构及电子特性的调控规律,为设计和构建高性能微电子器件提供了一种新的方法.研究发现纯二维Ca_(2)N声子谱未出现虚频,表明了其热力学稳定性,掺杂后体系声子谱仍未出现虚频,但掺杂原子附近的键发生畸变,改变了表面结构,进而显著影响了功函数和电子态.特别是当B替换N后,Ca与B键长最长,次近邻的Ca-N键长显著减小,当B或C掺杂时,电荷分布变化较大,不仅有效改变了Ca_(2)N的电子态和磁性,还使其表现出半金属的特点,然而F和O掺杂对体系电子态影响较小.Given the importance of two-dimensional (2D) materials in the development of microelectronic devices, condensed matterphysics and chemistry concepts, the existence of electrodes with two-dimensional electronic structures has become a hotresearch direction. Two-dimensional calcium nitride (Ca_(2)N) with a layered structure is a new type of 2D electrodematerials, the conduction electrons are confined between Ca layers, and the 2D confined electrons behave as anions,showing the unique topological characteristics of electrode materials, which has potential applications in high-performanceelectronic devices and chemical synthesis. The space group of Ca_(2)N belongs to R3m, and the layers are stacked along thedirection of the c axis. The interaction between the layers is through the van der Waals force, and the weak molecular forcebetween the layers makes the single layer Ca_(2)N easy to be stripped from the body phase like graphene. But the influence ofits electrical properties and its changing rules are not sufficiently studied. Doping can effectively regulate the electronicband structure and improve the integration of thin-layer two-dimensional materials, so as to accurately control and optimizevarious properties of materials. What’s more, doping not only regulates the band structure of the system, but also affects themagnetic properties of the system. It provides a novel approach for designing and constructing high-performancemicroelectronic devices. Therefore, the electrical properties of pure Ca_(2)N and the regulation of doping on its electricalproperties are studied by first principles calculation based on density functional theory. Calculations were conducted usingthe Vienna Ab-initio Simulation Package (VASP). The energy cutoff for the plane wave basis set was set to 500 eV, and theinteractions between ionic cores and valence electrons were described using the projector augmented wave (PAW) method.For the exchange-correlation functional, the generalized gradient approximation (GGA) with the Perdew-Burke-Ern

关 键 词：Ca_(2)N 第一性原理计算 掺杂效应 电子态 电荷分布 

分 类 号：TB34[一般工业技术—材料科学与工程]