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Related Experiment Video

Updated: May 5, 2026

Fabricating Nanogaps by Nanoskiving

Fabricating Nanogaps by Nanoskiving

Published on: May 13, 2013

Bandgap engineering through nanoporosity.

Ilker Demiroglu¹, Sergio Tosoni, Francesc Illas

¹Departament de Química Física and Institut de Química Teòrica i Computacional, Universitat de Barcelona (IQTCUB), E-08028 Barcelona, Spain. s.bromley@ub.edu.

|December 5, 2013

Summary

This summary is machine-generated.

Nanoporosity in zinc oxide (ZnO) materials can significantly increase their band gap, offering a new method for tuning electronic properties. This band gap engineering is linked to the dimensionality of the pore system.

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Area of Science:

Materials Science
Condensed Matter Physics
Computational Materials Science

Background:

Zinc oxide (ZnO) is a versatile semiconductor with applications in electronics and optoelectronics.
Understanding factors influencing ZnO's electronic properties, such as its band gap, is crucial for material design.
Nanostructuring offers a pathway to modify material properties.

Purpose of the Study:

To investigate the effect of nanoporosity on the band gap of various zinc oxide (ZnO) polymorphs.
To explore the relationship between structural stability, pore system dimensionality, and band gap changes in nanoporous ZnO.
To assess nanoporosity as a general strategy for band gap engineering in functional materials.

Main Methods:

Utilized many-body GW calculations and density functional theory (DFT) based methods.
Examined 105 different ZnO polymorphs to cover a range of structural possibilities.
Analyzed the influence of varying degrees and dimensionalities of nanoporosity on electronic band structure.

Main Results:

Predicted that nanoporosity can increase the band gap of ZnO by up to approximately 1.5 eV compared to the wurtzite structure.
Identified a correlation between the dimensionality of the pore system and the magnitude of the band gap increase.
Found that structural stability is fundamentally linked to both pore system dimensionality and band gap enhancement.

Conclusions:

Nanoporosity is a viable method for engineering the band gap of ZnO.
The dimensionality of nanopores plays a critical role in determining the extent of band gap modification.
This approach could enable the development of morphologically and electronically tailored ZnO-based functional materials.