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

Shuying Zhong; Musheng Wu; Xueling Lei

doi:10.1515/msp-2016-0128

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

Materials Science-Poland

Volume 34 (2016): Issue 4 (December 2016)

By: Shuying Zhong, Musheng Wu and Xueling Lei

Open Access

|Dec 2016

Figures & Tables

Schematic view of crystalline silicon with monovacancy (V1), divacancy(V2) and hexavacancy (V6) defects (The light blue small balls denote the vacancy sites, the dark blue small balls denote the nearest neighbor atoms to the vacancy sites); (a) monovacancy defect; (b) LP divacancy defect; (c) RB divacancy defect; (d) hexavacancy defect.

Energy band structure of a perfect silicon crystal.

Energy band structure of a silicon crystal with monovacancy defect.

Energy band structure of a silicon crystal with LP divacancy defects.

Energy band structure of a silicon crystal with RB divacancy defects.

Energy band structure of a silicon crystal with hexavacancy defects.

Table 1

The calculated electron effective masses for the bottom of the conduction bands (band ”1” shown in all energy band structures) in crystalline silicon with or without the vacancy defects.

	$m_{e}^{*}$ /m₀	$m_{e}^{*}$ /m₀	$m_{e}^{*}$ /m₀	$m_{e}^{*}$ /m₀
	[FG]	[FQ]	[ZQ]	[ZG]
Perfect crystal	0.950	0.197	0.197	0.950
Monovacancy	1.174	0.190	0.199	1.066
LP divacancy	1.013	0.230	0.183	1.182
RB divacancy	0.813	0.269	0.277	0.572
Hexavacancy	0.805	1.236	1.467	0.800

Table 2

The calculated hole effective masses for the top of the valence bands (the band related to the non-localized states) in crystalline silicon with or without the vacancy defects.

	$m_{h}^{*}$ /m-0	$m_{h}^{*}$ /m-0	$m_{h}^{*}$ /m-0	$m_{h}^{*}$ /m-0
	[GF]	[GZ]	[QZ]	[QF]
Perfect crystal	0.278	0.278	0.233	0.233
Monovacancy	0.357	0.356	0.270	0.230
LP divacancy	0.318	0.336	0.300	0.305
RB divacancy	0.232	0.308	0.366	0.389
Hexavacancy	0.329	0.325	0.284	0.284

Table 3

The calculated electron (hole) effective masses for the defect states and the bands near the top of the valence band (the non-localized states) in crystalline silicon with the vacancy defects (negative values refer to hole effective masses, and the positive ones to electron effective masses).

		m^*/m₀
	band	G		F		Q		Z
		GF	GZ	FG	FQ	QF	QZ	ZQ	ZG
Mono	3			0.877					0.633
	4			0.876		0.338	0.542	1.220	0.334
	2	−0.180	−0.311			−0.281	−0.363
LP	3		1.054	0.583			0.538
	4			0.447	0.999			0.841	0.378
	2	−43.787	−0.576			−1.593	−0.429
RB	3					10.311		0.508	0.296
	4			0.404				9.982	0.479
	2	−0.760				−0.728	−1.878
Hexa	3	0.523	0.514	0.953	0.326	4.707	4.720	0.290	0.849
Hexa	4			2.274	0.661	0.813	0.813	0.611	2.395

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DOI: https://doi.org/10.1515/msp-2016-0128 | Journal eISSN: 2083-134X (formerly 2083-124X) | Journal ISSN: 2083-1331

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Language: English

Page range: 916 - 923

Submitted on: Jun 4, 2016

Accepted on: Nov 3, 2016

Published on: Dec 19, 2016

Published by: Wroclaw University of Science and Technology

In partnership with: Paradigm Publishing Services

Keywords:

effective mass,

vacancy,

silicon,

first-principles calculations

Related subjects:

Materials sciences,

Materials sciences, other,

Nanomaterials,

Functional and smart materials,

Materials characterization and properties

© 2016 Shuying Zhong, Musheng Wu, Xueling Lei, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Volume 34 (2016): Issue 4 (December 2016)