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

Shuying Zhong

Shuying Zhong

  • P.R.China
  • P.R.China
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Zhong, Shuying
, 
Musheng Wu

Musheng Wu

P.R.China
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Wu, Musheng
 and 
Xueling Lei

Xueling Lei

P.R.China
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Lei, Xueling
  
Dec 19, 2016
First-principle calculations of effective mass of silicon crystal with vacancy defects's Cover Image
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Published Online: Dec 19, 2016
Page range: 916 - 923
Received: Jun 04, 2016
Accepted: Nov 03, 2016
DOI: https://doi.org/10.1515/msp-2016-0128
Keywords
© Wroclaw University of Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.
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.
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 perfect silicon crystal.
Energy band structure of a silicon crystal with monovacancy defect.
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 LP divacancy defects.
Energy band structure of a silicon crystal with RB divacancy defects.
Energy band structure of a silicon crystal with RB divacancy defects.
Energy band structure of a silicon crystal with hexavacancy defects.
Energy band structure of a silicon crystal with hexavacancy defects.

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_

mh∗ ${\text{m}}_{\text{h}}^*$ /m-0mh∗ ${\text{m}}_{\text{h}}^*$ /m-0mh∗ ${\text{m}}_{\text{h}}^*$ /m-0mh∗ ${\text{m}}_{\text{h}}^*$ /m-0
[GF][GZ][QZ][QF]
Perfect crystal0.2780.2780.2330.233
Monovacancy0.3570.3560.2700.230
LP divacancy0.3180.3360.3000.305
RB divacancy0.2320.3080.3660.389
Hexavacancy0.3290.3250.2840.284

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_

me∗ ${\text{m}}_{\text{e}}^*$ /m0me∗ ${\text{m}}_{\text{e}}^*$ /m0me∗ ${\text{m}}_{\text{e}}^*$ /m0me∗ ${\text{m}}_{\text{e}}^*$ /m0
[FG][FQ][ZQ][ZG]
Perfect crystal0.9500.1970.1970.950
Monovacancy1.1740.1900.1991.066
LP divacancy1.0130.2300.1831.182
RB divacancy0.8130.2690.2770.572
Hexavacancy0.8051.2361.4670.800

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
bandGFQZ
GFGZFGFQQFQZZQZG
Mono30.8770.633
40.8760.3380.5421.2200.334
2−0.180−0.311−0.281−0.363
LP31.0540.5830.538
40.4470.9990.8410.378
2−43.787−0.576−1.593−0.429
RB310.3110.5080.296
40.4049.9820.479
2−0.760−0.728−1.878
Hexa30.5230.5140.9530.3264.7074.7200.2900.849
42.2740.6610.8130.8130.6112.395
Language:
English
Publication timeframe:
4 times per year
Journal Subjects:
Materials Sciences, Materials Sciences, other, Nanomaterials, Functional and Smart Materials, Materials Characterization and Properties
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