单层
空位缺陷
材料科学
密度泛函理论
晶体缺陷
扫描透射电子显微镜
兴奋剂
透射电子显微镜
结晶学
凝聚态物理
化学物理
分子物理学
纳米技术
化学
计算化学
物理
光电子学
作者
Loan Nguyễn,Hannu Pekka Komsa,Ekaterina Khestanova,Reza J. Kashtiban,Jonathan J. P. Peters,Sean Dean Lawlor,Ana M. Sanchez,Jeremy Sloan,Roman Gorbachev,I. V. Grigorieva,Arkady V. Krasheninnikov,Sarah J. Haigh
出处
期刊:ACS Nano
[American Chemical Society]
日期:2017-02-24
卷期号:11 (3): 2894-2904
被引量:63
标识
DOI:10.1021/acsnano.6b08036
摘要
We have investigated the structure of atomic defects within monolayer NbSe2 encapsulated in graphene by combining atomic resolution transmission electron microscope imaging, density functional theory (DFT) calculations, and strain mapping using geometric phase analysis. We demonstrate the presence of stable Nb and Se monovacancies in monolayer material and reveal that Se monovacancies are the most frequently observed defects, consistent with DFT calculations of their formation energy. We reveal that adventitious impurities of C, N, and O can substitute into the NbSe2 lattice stabilizing Se divacancies. We further observe evidence of Pt substitution into both Se and Nb vacancy sites. This knowledge of the character and relative frequency of different atomic defects provides the potential to better understand and control the unusual electronic and magnetic properties of this exciting two-dimensional material.
科研通智能强力驱动
Strongly Powered by AbleSci AI