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http://yadda.icm.edu.pl:80/baztech/element/bwmeta1.element.baztech-8e78d51e-c58a-4a6f-b5c9-707f72240a90

Czasopismo

Materials Science Poland

Tytuł artykułu

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

Autorzy Zhong, S.  Wu, M.  Lei, X. 
Treść / Zawartość http://www.materialsscience.pwr.wroc.pl/
Warianty tytułu
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 Springer
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, shuyingzhong@163.com
  • 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
Bibliografia
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Uwagi
Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).
Kolekcja BazTech
Identyfikator YADDA bwmeta1.element.baztech-8e78d51e-c58a-4a6f-b5c9-707f72240a90
Identyfikatory
DOI 10.1515/msp-2016-0128