An experimental and theoretical investigation of the structure of synthesized ZnO powder

被引：15

作者：

Kaygili, Omer ^{[1
]}

Ercan, Ismail ^{[2
]}

Ates, Tankut ^{[1
]}

Keser, Serhat ^{[3
]}

Orek, Cahit ^{[1
,4
]}

Gunduz, Bayram ^{[5
]}

Seckin, Turgay ^{[6
]}

Bulut, Niyazi ^{[1
]}

Banares, Luis ^{[7
]}

机构：

[1] Firat Univ, Fac Sci, Dept Phys, TR-23119 Elazig, Turkey

[2] Imam Abdulrahman Bin Faisal Univ, Inst Res & Med Consultat, Dept Biophys, Dammam 34441, Saudi Arabia

[3] Firat Univ, Fac Sci, Dept Chem, TR-23119 Elazig, Turkey

[4] Kastamonu Univ, Res & Applicat Ctr, TR-37100 Kastamonu, Turkey

[5] Mus Alparslan Univ, Fac Educ, Dept Sci Educ, TR-49250 Mus, Turkey

[6] Inonu Univ, Fac Arts & Sci, Dept Chem, TR-44280 Malatya, Turkey

[7] Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis 1, E-28040 Madrid, Spain

来源：

CHEMICAL PHYSICS | 2018年 / 513卷

关键词：

ZnO; X-ray diffraction (XRD); Density functional theory (DFT); DOPED ZNO; ELECTRONIC-PROPERTIES; DFT; CLUSTERS; NANOPARTICLES; ADSORPTION; NANOTUBES; WURTZITE; GAP;

D O I：

10.1016/j.chemphys.2018.08.021

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

ZnO powder has been synthesized, characterized experimentally and its theoretical modeling carried out by density functional theory (DFT). The experimental and theoretical results were compared with each other and with the available data in the literature. A detailed crystal structure analysis was carried out using X-ray diffraction (XRD) data. Experimental and theoretical FTIR analysis, energy gap and density of states and electronic band structure calculations have been done for a complete characterization of the material. The surface morphology has been investigated by scanning electron microscopy (SEM) and energy dispersive X-ray (EDX) spectroscopy. It has been found that the electron excitation of ZnO can occur most probably at the Gamma-Gamma point, where the energy gap has the lowest value between the valance and conduction bands.

引用

页码：273 / 279

页数：7

共 41 条

[1] A highly sensitive chemical gas detecting device based on N-doped ZnO as a modified nanostructure media: A DFT plus NBO analysis[J]. Abbasi, Amirali;Sardroodi, Jaber Jahanbin. SURFACE SCIENCE, 2018
[2] Agarwal Happy, 2017, Resource-Efficient Technologies, V3, P406, DOI 10.1016/j.reffit.2017.03.002
[3] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS[J]. ANDRAE, D;HAUSSERMANN, U;DOLG, M;STOLL, H;PREUSS, H. THEORETICA CHIMICA ACTA, 1990(02)
[4] [Anonymous], 2015, Gaussian 09, Revision D.01
[5] Bagheri S., 2013, Der Pharma Chemica, V5, P265
[6] Estimation of lattice strain in ZnO nanoparticles: X-ray peak profile analysis[J]. Bindu, P.;Thomas, Sabu. JOURNAL OF THEORETICAL AND APPLIED PHYSICS, 2014(04)
[7] Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach[J]. Calzolari, Arrigo;Nardelli, Marco Buongiorno. SCIENTIFIC REPORTS, 2013
[8] Experimental and first-principles study of guanine adsorption on ZnO clusters[J]. Chandraboss, V. L.;Karthikeyan, B.;Senthilvelan, S. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014(42)
[9] A DFT investigation on ZnO clusters and nanostructures[J]. Cheng, Xueli;Li, Feng;Zhao, Yanyun. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009(1-3)
[10] Cullity B.D., 1956, Elements of X-Ray Diffraction

← 1 2 3 4 5 →