<abstract xmlns="http://www.w3.org/1999/xhtml"><p>The energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by using the plane-wave pseudopotential method based on density functional theory. Our results show that the effect of monovacancy and divacancy on the energy band structure of crystalline silicon is primarily reflected in producing the gap states and the local states in valence band maximum. It also causes breaking the symmetry of energy bands resulting from the Jahn-Teller effect, while only producing the gap states for the crystalline silicon with hexavacancy ring. However, vacancy point defects could not essentially affect the effective masses that are derived from the native energy bands of crystalline silicon, except for the production of defect states. Simultaneously, the Jahn-Teller distortions only affect the gap states and the local states in valence band maximum, but do not change the symmetry of conduction band minimum and the nonlocal states in valence band maximum, thus the symmetry of the effective masses. In addition, we study the electron (hole) effective masses for the gap states and the local states in valence band maximum.</p></abstract>

The energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by using the plane-wave pseudopotential method based on density functional theory. Our results show that the effect of monovacancy and divacancy on the energy band structure of crystalline silicon is primarily reflected in producing the gap states and the local states in valence band maximum. It also causes breaking the symmetry of energy bands resulting from the Jahn-Teller effect, while only producing the gap states for the crystalline silicon with hexavacancy ring. However, vacancy point defects could not essentially affect the effective masses that are derived from the native energy bands of crystalline silicon, except for the production of defect states. Simultaneously, the Jahn-Teller distortions only affect the gap states and the local states in valence band maximum, but do not change the symmetry of conduction band minimum and the nonlocal states in valence band maximum, thus the symmetry of the effective masses. In addition, we study the electron (hole) effective masses for the gap states and the local states in valence band maximum.

First-principle calculations of effective mass of silicon crystal with vacancy defects

Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang 330022,

School of Materials Science and Engineering, Nanchang University, Nanchang 330031,

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

The energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by...

First-principle calculations of effective mass of silicon crystal with vacancy defects

Publié en ligne: 19 déc. 2016

Pages: 916 - 923

Reçu: 04 juin 2016

Accepté: 03 nov. 2016

DOI: https://doi.org/10.1515/msp-2016-0128

Mots clés
effective mass, vacancy, silicon, first-principles calculations

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

First-principle calculations of effective mass of silicon crystal with vacancy defects

Publié en ligne: 19 déc. 2016

Pages: 916 - 923

Reçu: 04 juin 2016

Accepté: 03 nov. 2016

DOI: https://doi.org/10.1515/msp-2016-0128

Mots cléseffective mass, vacancy, silicon, first-principles calculations

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mots clés
effective mass, vacancy, silicon, first-principles calculations