Güneş pilleri için ZnO'nun yapısal ve elektronik özelliklerinin incelenmesi: Ab-initio çalışması

Year 2018, Volume: 20 Issue: 2, 22 - 33, 01.12.2018

Cihan Kürkçü Ziya Merdan

https://doi.org/10.25092/baunfbed.416460

Cited By: 1

Abstract

ZnO bileşiğinin kristal yapısı yoğunluk fonksiyonel teorisi (DFT) ile
genelleştirilmiş gradyant yaklaşımı (GGA) kullanılarak yüksek hidrostatik
basınç altında 100 GPa’ya kadar çalışıldı. Çevre koşullarında ZnO, uzay grubu
P6₃mc olan wurtzite (B4) tipi yapıda kristalleşir. Bu yapı üzerine
artan basınç uygulandığında, ZnO’nun B4 yapısı uzay grubu



















 olan NaCl (B1) tipi yapıya dönüşmüştür. Bu çalışmada elde edilen faz geçişinin deneysel sonuçlarla
uyumunu araştırmak için toplam enerji ve entalpi hesaplamaları yapıldı. Bu
hesaplamalar sonucu faz değişiminin 9 GPa civarında gerçekleştiği sonucuna
varıldı. Bu sonucun literatür ile uyum içinde olduğu görüldü. Ayrıca ZnO’nun
elektronik özellikleri de incelendi. B4 ve B1 yapıları için band aralıkları
sırası ile 0.7 eV ve 1.95 eV olarak elde edildi.

Keywords

Yapısal faz geçişi, DFT, ab-initio moleküler dinamik, güneş pili

Investigation of structural and electronic properties of ZnO for solar cells: An ab-initio study

Abstract

The crystal structure of
the ZnO compound was studied up to 100 GPa under high hydrostatic pressure
using the density functional theory (DFT) with the generalized gradient
approximation (GGA). Under ambient conditions, ZnO crystallizes in wurtzite
(B4) type structure with space group P63mc. When increased pressure is applied
to this structure, the B4 structure of ZnO is transformed into the NaCl (B1)
type structure, which is the space group



















. Total energy and enthalpy
calculations were carried out to investigate the phase transition obtained in
this study with experimental results. These calculations are the result of a
phase change of around 9 GPa. This result was found to be in accordance with
the literature. The electronic properties of ZnO have also been studied. B4 and
B1 band gaps were 0.7 eV and 1.95 eV, respectively.

Keywords

Structural phase transition, DFT, ab-initio molecular dynamics

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