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Updated: Mar 26, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Structural and electronic properties of zigzag InP nanoribbons with Stone-Wales type defects
R C Longo1, J Carrete, L M Varela
1Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain. Materials Science & Engineering Department, The University of Texas at Dallas, Richardson, TX 75080, USA.
Stone-Wales defects in indium phosphide nanoribbons create ripples and alter electronic properties. These defects widen the band gap, potentially enabling new semiconductor applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Hexagonal indium phosphide (InP) sheets and hydrogen-passivated zigzag InP nanoribbons (ZInPNRs) are promising semiconductor materials.
- Stone-Wales (SW) defects are known to influence the structural and electronic properties of 2D materials.
Purpose of the Study:
- To investigate the impact of SW-type defects on the structural and electronic properties of InP sheets and ZInPNRs.
- To understand the ripple formation and band gap modifications induced by SW defects.
- To explore the effect of external transverse electric fields on these properties.
Main Methods:
- Density-functional-theoretic (DFT) calculations were employed.
- Structural and electronic properties of perfect and defective InP systems were simulated.
Main Results:
- SW defects induce ripples extending beyond the defect site in InP systems, similar to graphene and silicene.
- The presence of SW defects broadens the band gap of ZInPNRs.
- SW defects transform indirect-bandgap ZInPNRs into direct-bandgap semiconductors.
- An external transverse electric field reduces the band gap in both perfect and defective ZInPNRs.
Conclusions:
- SW defects significantly alter the electronic band structure of InP nanoribbons, potentially enabling tunable optoelectronic properties.
- The ripple effect caused by defects highlights the importance of structural integrity in nanoribbon design.
- Electric field manipulation offers a pathway to control the band gap and electronic behavior of these materials.
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