Electronic structure of silicon nitride according to ab initio quantum-chemical calculations and experimental data

Journal Article · Fri Oct 15 00:00:00 EDT 2010 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776110100171· OSTI ID:21443363

Gritsenko, V A ^[1]; Klauser, R ^[2]; Gwo, S ^[3]

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1. Russian Academy of Sciences, Institute of Semiconductor Physics, Siberian Branch (Russian Federation)
2. Synchrotron Radiation Research Center (China)
3. National Tsing-Hua University, Department of Physics (China)

Charge transfer {Delta}Q = 0.35e at the Si-N bond in silicon nitride is determined experimentally using photoelectron spectroscopy, and the ionic formula of silicon nitride Si{sub 3}{sup +1.4}N{sub 4}{sup -1.05} is derived. The electronic structure of {alpha}-Si{sub 3}N{sub 4} is studied ab initio using the density functional method. The results of calculations (partial density of states) are compared with experimental data on X-ray emission spectroscopy of amorphous Si{sub 3}N{sub 4}. The electronic structure of the valence band of amorphous Si{sub 3}N{sub 4} is studied using synchrotron radiation at different excitation energies. The electron and hole effective masses m{sub e}{sup *} {approx} m{sub h}{sup *} {approx} 0.5m{sub e} are estimated theoretically. The calculated values correspond to experimental results on injection of electrons and holes into silicon nitride.

• OSTI ID: 21443363
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 111, Issue 4; Other Information: DOI: 10.1134/S1063776110100171; Copyright (c) 2010 Pleiades Publishing, Ltd.; ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
AMORPHOUS STATE
DENSITY FUNCTIONAL METHOD
EFFECTIVE MASS
ELECTRONIC STRUCTURE
ELECTRONS
EMISSION SPECTROSCOPY
EXCITATION
HOLES
PHOTOELECTRON SPECTROSCOPY
SILICON NITRIDES
VALENCE
X-RAY SPECTROSCOPY
CALCULATION METHODS
ELECTRON SPECTROSCOPY
ELEMENTARY PARTICLES
ENERGY-LEVEL TRANSITIONS
FERMIONS
LEPTONS
MASS
NITRIDES
NITROGEN COMPOUNDS
PNICTIDES
SILICON COMPOUNDS
SPECTROSCOPY
VARIATIONAL METHODS