%0 Journal Article
%J Nature Materials
%D 2020
%T Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides
%A Xuezeng Tian
%A Dennis S. Kim
%A Shize Yang
%A Christopher J. Ciccarino
%A Yongji Gong
%A Yongsoo Yang
%A Yao Yang
%A Blake Duschatko
%A Yakun Yuan
%A Pulickel M. Ajayan
%A Juan-Carlos Idrobo
%A Narang, Prineha
%A Jianwei Miao
%X The electronic, optical and chemical properties of two-dimensional transition metal dichalcogenides strongly depend on their three-dimensional atomic structure and crystal defects. Using Re-doped MoS_{2} as a model system, here we present scanning atomic electron tomography as a method to determine three-dimensional atomic positions as well as positions of crystal defects such as dopants, vacancies and ripples with a precision down to 4 pm. We measure the three-dimensional bond distortion and local strain tensor induced by single dopants. By directly providing these experimental three-dimensional atomic coordinates to density functional theory, we obtain more accurate electronic band structures than derived from conventional density functional theory calculations that relies on relaxed three-dimensional atomic coordinates. We anticipate that scanning atomic electron tomography not only will be generally applicable to determine the three-dimensional atomic coordinates of two-dimensional materials, but also will enable ab initio calculations to better predict the physical, chemical and electronic properties of these materials.
%B Nature Materials
%G eng
%U https://www.nature.com/articles/s41563-020-0636-5