Details

Autor(en) / Beteiligte

• Tian, Xuezeng
• Kim, Dennis S
• Yang, Shize
• Ciccarino, Christopher J
• Gong, Yongji
• Yang, Yongsoo
• Yang, Yao
• Duschatko, Blake
• Yuan, Yakun
• Ajayan, Pulickel M
• Idrobo, Juan Carlos
• Narang, Prineha
• Miao, Jianwei

Titel

Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides

Ist Teil von

• Nature materials, 2020-08, Vol.19 (8), p.867-873

Ort / Verlag

England: Nature Publishing Group

Erscheinungsjahr

2020

Quelle

Springer Nature - Connect here FIRST to enable access

Beschreibungen/Notizen

• 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 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.