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• W1520307192 abstract "Tl6SI4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl6SI4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl6SI4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl6SI4 gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities." @default.
• W1520307192 created "2016-06-24" @default.
• W1520307192 creator A5007968412 @default.
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• W1520307192 date "2015-05-05" @default.
• W1520307192 modified "2023-09-24" @default.
• W1520307192 title "Native defects in Tl₆SI₄: Density functional calculations" @default.
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• W1520307192 doi "https://doi.org/10.1063/1.4917532" @default.
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