二维碱金属金化物双金属烯半导体  

Two-dimensional alkali auride bimetallene semiconductors

作　　者：张凯 吕海峰 武晓君 杨金龙 Kai Zhang;Haifeng Lv;Xiaojun Wu;Jinlong Yang(School of Chemistry and Materials Sciences,CAS Key Lab of Materials for Energy Conversion,Key Laboratory of Precision and Intelligent Chemistry,Collaborative Innovation Center of Chemistry for Energy Material(iChEM),and CAS Center for Excellence in Nanoscience,University of Science and Technology of China,Hefei 230026,China;Hefei National Research Center of Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]School of Chemistry and Materials Sciences,CAS Key Lab of Materials for Energy Conversion,Key Laboratory of Precision and Intelligent Chemistry,Collaborative Innovation Center of Chemistry for Energy Material(iChEM),and CAS Center for Excellence in Nanoscience,University of Science and Technology of China,Hefei 230026,China [2]Hefei National Research Center of Physical Sciences at the Microscale,University of Science and Technology of China,Hefei 230026,China

出　　处：《Science China Materials》2024年第4期1209-1216,共8页中国科学（材料科学）（英文版）

基　　金：supported by the National Natural Science Foundation of China (22073087, 12147105 and 22321001);the National Natural Science Foundation for Distinguished Young Scholars (22225301);Anhui Provincial Natural Science Foundation (2308085QB51);the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB0450101);the Fundamental Research Funds for the Central Universities (20720220007);the support from the Super Computer Centre of University of Science and Technology of China;Supercomputing Center of Chinese Academy of Sciences。

摘　　要：将不同金属元素通过合金化形成二维材料(金属烯)对基础研究和纳米电子器件的实际应用具有重要意义,但目前鲜有金属烯材料是具有本征带隙的半导体.受离子晶体成键特征的启发,通过结构搜索、成键分析和高通量第一性原理计算,本文从2500多个双金属烯中筛选出一系列具有晶格动力学稳定和碱金属-金离子键的二维碱金属金化物双金属烯半导体.由于碱金属和金之间的大电负性差,其中32个碱金属金化物双金属烯是带隙范围为0.97~5.20 eV的半导体材料,而锂金双金属烯由于电负性差减小呈现出金属性.Bohn-Oppenheimer分子动力学模拟表明19个双金属烯在室温下结构稳定有利于实际应用.这项研究为设计双金属烯半导体提供了指导,并揭示了二维金属合金中成键行为和电子结构性质间的关联.Alloying different metal elements to form twodimensional(2D)materials(metallenes)holds great significance for both fundamental research and practical applications in nanoelectronics,but few of them are semiconductors with intrinsic band gaps.Here,inspired by bond characteristics in ionic crystals,we report a family of lattice dynamically stable 2D alkali auride bimetallene semiconductors with ionic bonding between alkali and gold atoms by extensive structure search and bonding analysis via highthroughput first-principles calculations over 2500 bimetallenes.Among them,322D alkali auride bimetallenes are semiconductors with large band gaps ranging from 0.97 to 5.20 eV due to the large difference in electronegativity between alkali and gold atoms.Exceptionally,2D LiAu bimetallene is metallic due to the reduced electronegativity difference between Li and Au atoms.Born-Oppenheimer molecular dynamic simulations imply that 19 alkali auride bimetallenes are structurally stable at room temperature for practical applications.This study provides guidance for designing bimetallene semiconductors and deepens the understanding of the correlation between the bonding behavior and electronic properties of 2D metal alloys.

关 键 词：电负性差 晶格动力学 金属性 成键特征 双金属 第一性原理计算 离子晶体 半导体材料 

分 类 号：TB34[一般工业技术—材料科学与工程]