Theory meets experiment for point defects and impurities in nanomaterials

Hung-Chung Hsueh^1,2*

¹Department of Physics, Tamkang University, New Taipei City, Taiwan
²X-ray Science Research Center, College of Science, Tamkang University, New Taipei City, Taiwan

* Presenter:Hung-Chung Hsueh, email:hchsueh@mail.tku.edu.tw

Defects and impurities in materials usually arising from introducing foreign atoms or removing atoms at lattice sites are unavoidably during materials growth or processing. Such lattice imperfections affect significantly the physical properties of conventional semiconductors. Indeed, the defect engineering by controlling the various types of defects is very improtant in modern semiconductor industry. Thanks to recent progress on synthesizing low dimensional novel materials. A better understanding of defects effects on these emerging families of novel materials provides a researchers a fertile ground for harvesting fundamental science and emergent applications. In this study, the role of first-principles theory in guiding and supporting experiment is detailed through a few examples, such as defect-induced electronic and magnetic properties in graphene and ZnO nanostructures [1-4], and the interplay of experiment and theory is discussed in terms of the information of physical interest that can be derived.

[1] Shashi B. S., et al., Nanoscale, 6, 9166 (2014)
[2] Wang Y. F., et al., Scientific Reports, 5, 15439 (2015)
[3] Wang B.-Y., et al., Carbon, 107, 857 (2016)
[4] Wang Y. F.,et al., Scientific Reports, 8, 7758 (2018)

Keywords: defects, first-principles calculations, low dimensional materials