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2D Materials Forum

Alexandra Carvalho
Fri, 23/01/2015 - 12:15pm to 1:30pm
Theory Common Room, S16, Level 6
Prof Slaven Garaj / Dr Liu Song
Event Type: 

Title: Defect engineering in 2D materials - what we can learn from DFT

Abstract: Due to its predictive power, density functional theory is widely applied today in many areas of materials science. However, it is most useful when used as a complementary tool alongside experiment, as often is the case in the field of defect identification and engineering. In this talk, we will discuss how defects can be identified by comparing experimental observables with first principles calculations, and will analyse some examples of defect engineering in 2D materials. These include the chalcogen vacancy in transition metal dicalcogenides- a defect harmful for most electronic and optoelectronic applications but than can be explored in spintronics- and some of the defects behind the degradation of phosphorene in air.



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