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Electronic structure of the transition metal (TM) dopants in ZnO is calculated by first principles approach. Analysis of the results is focused on the properties determined by the intrashell Coulomb coupling. The role of both direct and exchange interaction channel is analyzed. The coupling is manifested in the strong charge state dependence of the TM gap levels, which leads to the metastability of...
Przeprowadzono analizę efektywności domieszkowania ZnO na typ p przy użyciu Ag i N Obliczenia zostały wykonane metodą ab initio przy użyciu dużych komórek. Rozpatrzono energetykę tworzenia par i trójek Ag-N, które ogranicza efektywność domieszkowania. Wodór, który jest nieintencjonalnym donorem, z jednej strony blokuje proces tworzenia się par i większych nanoagregatów Ag-N-Ag itd., z drugiej jednak...
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