The charge trapping properties of intrinsic defects in β-Si 3N4 are investigated by means of density functional theory calculations using a hybrid exchange correlation functional that properly reproduces the band gap of the material. The following defects have been considered: an N vacancy, VN, consisting of a N3 - Si * and a N3 - Si-Si - N3 adjacent units; an N vacancy saturated with H, VN(H) (N3 - Si-H and N 3 - Si-Si - N3); and a Si atom substitutional to N, SiN, where Si is bound to three other Si atoms, Si3 - Si*. The analysis of the charge trapping ability is performed by computing the optical and thermodynamic transition levels between the 0 and -1 charge states of the defects, with an approach that goes beyond the single-particle approximation provided by the Kohn-Sham levels. The N vacancy turns out to be a deep trap for electrons, whereas the H impurity in the N vacancy and a Si atom substitutional for N are relatively shallow defects with thermodynamic 0/-1 transition levels at ∼1 eV below the bottom of the conduction band. The results suggest that Si-Si bonds or tiny Si clusters formed inside Si3N4 are responsible for the charge trapping behavior of this material in charge trapping memory devices.

DI VALENTIN, C., Palma, G., Pacchioni, G. (2011). Ab Initio Study of Transition Levels for Intrinsic Defects in Silicon Nitride. JOURNAL OF PHYSICAL CHEMISTRY. C, 115, 561-569 [10.1021/jp106756f].

Ab Initio Study of Transition Levels for Intrinsic Defects in Silicon Nitride

DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO
2011

Abstract

The charge trapping properties of intrinsic defects in β-Si 3N4 are investigated by means of density functional theory calculations using a hybrid exchange correlation functional that properly reproduces the band gap of the material. The following defects have been considered: an N vacancy, VN, consisting of a N3 - Si * and a N3 - Si-Si - N3 adjacent units; an N vacancy saturated with H, VN(H) (N3 - Si-H and N 3 - Si-Si - N3); and a Si atom substitutional to N, SiN, where Si is bound to three other Si atoms, Si3 - Si*. The analysis of the charge trapping ability is performed by computing the optical and thermodynamic transition levels between the 0 and -1 charge states of the defects, with an approach that goes beyond the single-particle approximation provided by the Kohn-Sham levels. The N vacancy turns out to be a deep trap for electrons, whereas the H impurity in the N vacancy and a Si atom substitutional for N are relatively shallow defects with thermodynamic 0/-1 transition levels at ∼1 eV below the bottom of the conduction band. The results suggest that Si-Si bonds or tiny Si clusters formed inside Si3N4 are responsible for the charge trapping behavior of this material in charge trapping memory devices.
Articolo in rivista - Articolo scientifico
Si3N4, defects, DFT calculations
English
2011
115
561
569
none
DI VALENTIN, C., Palma, G., Pacchioni, G. (2011). Ab Initio Study of Transition Levels for Intrinsic Defects in Silicon Nitride. JOURNAL OF PHYSICAL CHEMISTRY. C, 115, 561-569 [10.1021/jp106756f].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/21041
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