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

• Autorzy: Zhong S. , Wu M. , Lei X.

Identyfikatory

DOI

10.1515/msp-2016-0128

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

effective mass; vacancy; silicon; first-principles calculation

• Wydawca: De Gruyter
• Czasopismo: Materials Science Poland
• Rocznik: 2016
• Tom: Vol. 34, No. 4
• Strony: 916--923
• Opis fizyczny: Bibliogr. 29 poz., rys., tab.

Twórcy

autor

Zhong S.

• Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang 330022, P.R.China
• School of Materials Science and Engineering, Nanchang University, Nanchang 330031, P.R.China

autor

Wu M.

• Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang 330022, P.R.China

autor

Lei X.

• Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang 330022, P.R.China

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Uwagi

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).