Excitation to defect-bound band edge states in two-dimensional semiconductors and its effect on carrier transport

Dan Wang, Dong Han, Damien West, Nian Ke Chen, Sheng Yi Xie, Wei Quan Tian, Vincent Meunier, Shengbai Zhang, Xian Bin Li

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

The ionization of dopants is a crucial process for electronics, yet it can be unexpectedly difficult in two-dimensional materials due to reduced screening and dimensionality. Using first-principles calculations, here we propose a dopant ionization process for two-dimensional semiconductors where charge carriers are only excited to a set of defect-bound band edge states, rather than to the true band edge states, as is the case in three-dimensions. These defect-bound states have small enough ionization energies but large enough spatial delocalization. With a modest defect density, carriers can transport through band by such states.

Original languageEnglish (US)
Article number8
Journalnpj Computational Materials
Volume5
Issue number1
DOIs
StatePublished - Dec 1 2019

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Materials Science
  • Mechanics of Materials
  • Computer Science Applications

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