Speaker: Alexandra Carvalho
Abstract Details: 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.Click HERE for directions

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