Efficient diagnostics of the electronic and optical properties of defective ZnO nanoparticles synthesized using the sol-gel method: experimental and theoretical studies

被引：33

作者：

Harun, Kausar ^{[1
]}

Yaakob, Muhamad Kamil ^{[2
]}

Taib, Mohamad Fariz Mohamad ^{[2
]}

Sahraoui, Bouchta ^{[3
]}

Ahmad, Zainal Arifin ^{[1
]}

Mohamad, Ahmad Azmin ^{[1
]}

机构：

[1] Univ Sains Malaysia, Sch Mat & Mineral Resources Engn, Nibong Tebal 14300, Penang, Malaysia

[2] Univ Teknol MARA, Fac Sci Appl, Shah Alam 40450, Selangor, Malaysia

[3] Univ Angers, CNRS, Lab MOLTECH Anjou, UFR Sci,UMR 6200, Bat K,2 Bd Lavoisier, F-49045 Angers, France

来源：

MATERIALS RESEARCH EXPRESS | 2017年 / 4卷 / 08期

关键词：

ZnO nanoparticles; electronic and optical properties; sol-gel; defects state; density functional theory; Hubbard-U; oxygen vacancy; GROWTH; PHOTOLUMINESCENCE; TEMPERATURE; MECHANISM; EMISSION; NANORODS; SIZE; 2ND; PH;

D O I：

10.1088/2053-1591/aa8151

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

ZnO nanoparticles were synthesized using the sol-gel method with a variation on the sol aging time and refined structural data were taken to simulate the synthesized sample in a first-principles calculation. The ZnO nanoparticles aged at 36 h and showed profound properties with high crystallinity and good visual fit in a Rietveld analysis. Optical analysis revealed only small variation in energy band gap for all samples, ranging between 3.08-3.12 eV, with the presence of oxygen vacancy defects. In first-principles calculation, several exchange-correlation functionals, including LDA, GGA-PBE, GGA-PBESol, LDA + U, GGA-PBE + U and GGA-PBESol + U, were tested to converge with the lowest optimized lattice deviation. GGA-PBE + U (U-d,U-Zn = 10 eV and U-p,U-O = 6.1 eV) showed the lowest lattice deviation and reproduced the experimental band gap. The ZnO supercell structure with an oxygen vacancy showed that a defect state appears in the valence band and acts as a deep donor.

引用

页数：15

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