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Effective Doping in Cubic Si 3 N 4 and Ge 3 N 4 : A First‐Principles Study
Author(s) -
Oba Fumiyasu,
Tatsumi Kazuyoshi,
Tanaka Isao,
Adachi Hirohiko
Publication year - 2002
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2002.tb00046.x
Subject(s) - dopant , impurity , doping , materials science , ionization , analytical chemistry (journal) , chemistry , ion , optoelectronics , organic chemistry
First‐principles calculations have been conducted to investigate impurities in cubic Si 3 N 4 and Ge 3 N 4 . Impurity species suitable for n ‐ and p ‐type doping are suggested, in terms of the formation and ionization energies. The suggested species are P and O as n ‐type dopants and Al as a p ‐type dopant for c ‐Si 3 N 4 , and Sb and O as n ‐type dopants and Al as a p ‐type dopant for c ‐Ge 3 N 4 . The dependence of the formation energies on the chemical potentials indicates that a proper choice of growth conditions is mandatory for suppressing the incorporation of these impurities into anti and interstitial sites, where the impurities can be charged to compensate carriers.