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Related Experiment Video

Updated: May 27, 2026

Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices
09:31

Surface Properties of Synthesized Nanoporous Carbon and Silica Matrices

Published on: March 27, 2019

Density functional theory calculations for two-dimensional silicene with halogen functionalization.

Nan Gao1, Wei Tao Zheng, Qing Jiang

  • 1Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun, 130022, China.

Physical Chemistry Chemical Physics : PCCP
|November 16, 2011
PubMed
Summary
This summary is machine-generated.

The band gaps of halogen-adsorbed silicene change nonmonotonically with increasing halogen atomic number. This shift arises from the changing contributions of silicon-silicon and silicon-halogen bonds to the electronic structure.

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Last Updated: May 27, 2026

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13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Silicene, the silicon analog of graphene, exhibits unique electronic properties.
  • Surface functionalization is a key strategy to tune the electronic behavior of 2D materials.
  • Halogen adsorption offers a route to modify silicene's characteristics.

Purpose of the Study:

  • To investigate the impact of halogen adsorption on the electronic structures and band gaps of silicene.
  • To understand the relationship between halogen's periodic number and silicene's band gap.
  • To elucidate the bonding mechanisms responsible for observed electronic changes.

Main Methods:

  • Utilizing the density functional theory (DFT) based screened exchange local density approximation (SCLDA) method.
  • Performing first-principles calculations to model halogenated silicene systems.
  • Analyzing the electronic band structures and density of states.

Main Results:

  • Observed a nonmonotonic variation in band gaps of silicene adsorbed with Fluorine (F), Chlorine (Cl), Bromine (Br), and Iodine (I) as the atomic number of the halogen increased.
  • Identified a transition in the dominant bonding contribution to the band gap.
  • Demonstrated a shift from Si-Si bonding contributions to Si-halogen bonding contributions.

Conclusions:

  • The electronic band gaps of silicene are significantly tunable via halogen adsorption.
  • The nonmonotonic band gap behavior is directly linked to the evolving balance between Si-Si and Si-halogen bonding.
  • This study provides insights into designing functionalized silicene for electronic applications.