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Updated: Aug 7, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
An elongation method for first principle simulations of electronic structures and electron transport properties of
1Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden and National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai, China.
Abstract:
An effective elongation method has been developed to study electronic structures and electron transport properties of nanoelectronic and bioelectronic devices at a hybrid density functional theory level. It enables to treat finite nanostructures consisting of as many as 28 000 electrons and has been successfully applied to sub-120-nm-long conjugated polymers, sub-60-nm-long single-walled carbon nanotubes, and 30 base-pair DNA molecules. The calculated current-voltage characteristics of different systems are found to be in good agreement with the experiments. Some unexpected behaviors of these nanosized devices have been discovered.
