拓展anti-MoS2单层结构的疆域:稳定性和功能性的理论研究
Expanding the landscape of anti-MoS2 monolayers:computational exploration of stability and multifaceted properties across the periodic table
李锋钰 1刘宇 1余林珂 1吕晓东 2金朋 3陈中方4
作者信息
- 1. School of Physical Science and Technology,Inner Mongolia University,Hohhot 010021,China
- 2. College of Physics and Electronic Information,Inner Mongolia Normal University,Hohhot 011517,China
- 3. School of Materials Science and Engineering,Hebei University of Technology,Tianjin 300130,China
- 4. Department of Chemistry,University of Puerto Rico,Rio Piedras Campus,San Juan PR 00931,USA
- 折叠
摘要
受二维(2D)过渡金属硫族化合物(TMDs)独特结构和电子性质的启发,我们通过高通量第一性原理计算,筛选了稳定的具有anti-MoS2结构(1T和2H相)的2D硫族化合物X2T(X=过渡金属Sc-Hg和主族元素Li-Ba;T=S、Se和Te).在经过评估的396个候选物中,超过50个X2T(X=Sc,Fe,Y,Zr,Nb,Hf,Ta,IA元素Li-Fr,IIA元素Ca-Ra,N,In,T1 和Te;T=S、Se或Te)单层材料在1T/1T'或2H相中表现出优异的热力学、动力学、力学和热学稳定性.这些anti-MoS2二维材料表现出多样的特性,可以是非磁性/磁性金属或非磁性/反铁磁性半导体,杨氏模量常超过MoS2,并可能具有负泊松比.基于过渡金属的单层容易被O2氧化,其中一些表现出高N2解离活性.氧/氮表面饱和可以抑制过渡金属磁性并增加材料的能带间隙.值得注意的是,在表面原子被氧饱和后,2H-Fe2S单层仍能保持强大的反铁磁性.此外,基于过渡金属的X2T薄片有望作为高效析氢反应的电催化剂.这项研究为二维材料领域增添了新成员,提供了多样的性质与功能,并拓宽了它们的潜在应用领域.
Abstract
Inspired by the distinctive structural and elec-tronic properties of two-dimensional(2D)transition metal dichalcogenides(TMDs),we conducted comprehensive high-throughput first-principles computations to screen stable 2D chalcogenides X2T(X=transition metals Sc-Hg,totally 29 and main group elements Li-Ba,totally 37;T=S,Se,and Te)with anti-MoS2 configurations in both IT and 2H phases.Among 396 evaluated candidates,the selected X2T monolayers(X=Sc,Fe,Y,Zr,Nb,Hf,Ta,IA elements Li-Fr,ⅡA elements Ca-Ra,N,In,TI,and Te;T=S,Se,or Te)demonstrate out-standing thermodynamic,dynamic,mechanical properties,and thermal stabilities in 1T/1T'or 2H phases.These anti-MoS2 variants exhibit diverse characteristics,serving as non-magnetic/magnetic metals or nonmagnetic/antiferromagnetic semiconductors,often surpassing MoS2 in Young's modulus and/or displaying negative Poisson's ratios.Transition-metal-based monolayers show susceptibility to O2 oxidization,and some show high N2 dissociation activity.Oxygen/nitrogen-terminations can quench TM magnetism and increase band-gaps over their pristine counterparts.Notably,the 2H-Fe2S monolayer maintains robust antiferromagnetism upon O-termination.Moreover,TM-based X2T sheets demonstrate promise as efficient electrocatalysts for hydrogen evolution reactions.This study expands the diversity of 2D materials with new members and novel functional properties and broadens their potential applications.
关键词
two-dimensional materials/anti-MoS2 structures/density functional calculations/multifaceted propertiesKey words
two-dimensional materials/anti-MoS2 structures/density functional calculations/multifaceted properties引用本文复制引用
基金项目
国家自然科学基金(11828401)
国家自然科学基金(11964024)
国家自然科学基金(12364038)
the"Grassland Talents"Project of the Inner Mongolia Autonomous Region(12000-12102613)
Young Science and Technology Talents Cultivation Project of Inner Mongolia University(21200-5223708)
PARATEAR for the computational support()
出版年
2024
NETL
NSTL
万方数据