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- W4225528231 abstract "Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of formation of defects in hexagonal boron nitride based on vacancies and substitutional atoms. Through in-depth analysis of the defect-induced band structure and formation energy in varying growth conditions, we uncovered a dominant role of interdefect electron paring in stabilization of defect complexes. The electron reorganization modifies the exchange component of the electronic interactions which dominates over direct Coulomb repulsion or structural relaxation effects making the combination of acceptor- and donor-type defect centers energetically favorable. Based on an analysis of a large number of defect complexes we develop a simple picture of the inheritance of electronic properties when individual defects are combined together to form more complex centers." @default.
- W4225528231 created "2022-05-05" @default.
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- W4225528231 date "2022-07-21" @default.
- W4225528231 modified "2023-10-17" @default.
- W4225528231 title "Carbon and vacancy centers in hexagonal boron nitride" @default.
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- W4225528231 doi "https://doi.org/10.1103/physrevb.106.014107" @default.
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