Matches in SemOpenAlex for { <https://semopenalex.org/work/W2775845891> ?p ?o ?g. }
- W2775845891 abstract "Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2--0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors." @default.
- W2775845891 created "2018-01-05" @default.
- W2775845891 creator A5039455306 @default.
- W2775845891 creator A5044394957 @default.
- W2775845891 creator A5059047890 @default.
- W2775845891 creator A5066400974 @default.
- W2775845891 date "2017-12-18" @default.
- W2775845891 modified "2023-10-13" @default.
- W2775845891 title "Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN" @default.
- W2775845891 cites W1037763783 @default.
- W2775845891 cites W1491940380 @default.
- W2775845891 cites W1570335770 @default.
- W2775845891 cites W1967037771 @default.
- W2775845891 cites W1967632236 @default.
- W2775845891 cites W1970127494 @default.
- W2775845891 cites W1970571366 @default.
- W2775845891 cites W1973921934 @default.
- W2775845891 cites W1979544533 @default.
- W2775845891 cites W1980904254 @default.
- W2775845891 cites W1981368803 @default.
- W2775845891 cites W1981819950 @default.
- W2775845891 cites W1982024293 @default.
- W2775845891 cites W1987740005 @default.
- W2775845891 cites W1988447062 @default.
- W2775845891 cites W1989761426 @default.
- W2775845891 cites W1990393409 @default.
- W2775845891 cites W1997209573 @default.
- W2775845891 cites W1997969018 @default.
- W2775845891 cites W1999284295 @default.
- W2775845891 cites W1999818284 @default.
- W2775845891 cites W1999934302 @default.
- W2775845891 cites W2001721411 @default.
- W2775845891 cites W2004117188 @default.
- W2775845891 cites W2004620264 @default.
- W2775845891 cites W2008770379 @default.
- W2775845891 cites W2011327487 @default.
- W2775845891 cites W2011429852 @default.
- W2775845891 cites W2014094922 @default.
- W2775845891 cites W2015011305 @default.
- W2775845891 cites W2015189864 @default.
- W2775845891 cites W2015773728 @default.
- W2775845891 cites W2015873993 @default.
- W2775845891 cites W2019706226 @default.
- W2775845891 cites W2021390897 @default.
- W2775845891 cites W2021908299 @default.
- W2775845891 cites W2022563505 @default.
- W2775845891 cites W2024267711 @default.
- W2775845891 cites W2026907619 @default.
- W2775845891 cites W2027055847 @default.
- W2775845891 cites W2028073583 @default.
- W2775845891 cites W2030582590 @default.
- W2775845891 cites W2033395398 @default.
- W2775845891 cites W2034971950 @default.
- W2775845891 cites W2035290955 @default.
- W2775845891 cites W2042432674 @default.
- W2775845891 cites W2043701535 @default.
- W2775845891 cites W2043711375 @default.
- W2775845891 cites W2044171903 @default.
- W2775845891 cites W2045596260 @default.
- W2775845891 cites W2047946731 @default.
- W2775845891 cites W2048721937 @default.
- W2775845891 cites W2049681700 @default.
- W2775845891 cites W2056579535 @default.
- W2775845891 cites W2067141181 @default.
- W2775845891 cites W2067637314 @default.
- W2775845891 cites W2071216610 @default.
- W2775845891 cites W2072008701 @default.
- W2775845891 cites W2072387724 @default.
- W2775845891 cites W2073727874 @default.
- W2775845891 cites W2077018396 @default.
- W2775845891 cites W2078204571 @default.
- W2775845891 cites W2080821016 @default.
- W2775845891 cites W2081606803 @default.
- W2775845891 cites W2082347469 @default.
- W2775845891 cites W2083222334 @default.
- W2775845891 cites W2085093563 @default.
- W2775845891 cites W2087341718 @default.
- W2775845891 cites W2088274609 @default.
- W2775845891 cites W2088331368 @default.
- W2775845891 cites W2090727746 @default.
- W2775845891 cites W2091434121 @default.
- W2775845891 cites W2091907502 @default.
- W2775845891 cites W2093871741 @default.
- W2775845891 cites W2094032139 @default.
- W2775845891 cites W2094319189 @default.
- W2775845891 cites W2099492142 @default.
- W2775845891 cites W2120145199 @default.
- W2775845891 cites W2133351565 @default.
- W2775845891 cites W2167232985 @default.
- W2775845891 cites W2314058728 @default.
- W2775845891 cites W2322436674 @default.
- W2775845891 cites W2328772423 @default.
- W2775845891 cites W2344711228 @default.
- W2775845891 cites W2434268533 @default.
- W2775845891 cites W2486150719 @default.
- W2775845891 cites W2560821452 @default.
- W2775845891 cites W2601843927 @default.
- W2775845891 cites W2615644317 @default.
- W2775845891 cites W2734174867 @default.
- W2775845891 cites W3101391255 @default.