二维碱金属金化物双金属烯半导体
Two-dimensional alkali auride bimetallene semiconductors
张凯 1吕海峰 2武晓君 1杨金龙1
作者信息
- 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;Hefei National Research Center of Physical Sciences at the Microscale,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
- 折叠
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.
Abstract
Alloying different metal elements to form two-dimensional(2D)materials(metallenes)holds great sig-nificance for both fundamental research and practical appli-cations 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 semi-conductors with ionic bonding between alkali and gold atoms by extensive structure search and bonding analysis via high-throughput first-principles calculations over 2500 bime-tallenes.Among them,32 2D alkali auride bimetallenes are semiconductors with large band gaps ranging from 0.97 to 5.20 eV due to the large difference in electronegativity be-tween alkali and gold atoms.Exceptionally,2D LiAu bime-tallene 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 de-signing bimetallene semiconductors and deepens the under-standing of the correlation between the bonding behavior and electronic properties of 2D metal alloys.
关键词
bimetallene/ionic bond/semiconductor/first-prin-ciplesKey words
bimetallene/ionic bond/semiconductor/first-prin-ciples引用本文复制引用
基金项目
国家自然科学基金(22073087)
国家自然科学基金(12147105)
国家自然科学基金(22321001)
国家杰出青年科学基金(22225301)
安徽省自然科学基金(2308085QB51)
中国科学院战略规划重点项目(XDB0450101)
中央高校基本科研业务费专项(20720220007)
Super Computer Centre of University of Science and Technology of China and Supercomputing Center of Chinese Academy of Scien()
出版年
2024
NETL
NSTL
万方数据