Optical spectra of ZnO in the far ultraviolet: First-principles calculations and ellipsometric measurements

被引：46

作者：

Gori, Paola ^{[1
,2
,6
]}

Rakel, Munise ^{[3
]}

Cobet, Christoph ^{[4
]}

Richter, Wolfgang ^{[5
]}

Esser, Norbert ^{[3
,4
]}

Hoffmann, Axel ^{[3
]}

Del Sole, Rodolfo ^{[2
,5
,6
]}

Cricenti, Antonio ^{[1
,6
]}

Pulci, Olivia ^{[2
,6
]}

机构：

[1] CNR, Ist Struttura Mat, I-00133 Rome, Italy

[2] ETSF, Rome, Italy

[3] Tech Univ Berlin, Inst Festkorperphys, D-10623 Berlin, Germany

[4] Inst Analyt Sci ISAS, Dept Berlin, D-12489 Berlin, Germany

[5] Univ Tor Vergata, Dipartimento Fis, CNR, INFM,SMC, I-00133 Rome, Italy

[6] NAST, Rome, Italy

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 12期

关键词：

DENSITY-FUNCTIONAL THEORY; BAND-GAPS; SPECTROSCOPIC ELLIPSOMETRY; VALENCE-BAND; SEMICONDUCTORS; REFLECTIVITY; REFLECTANCE; ANISOTROPY; ENERGIES; GAN;

D O I：

10.1103/PhysRevB.81.125207

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present ellipsometry data of the dielectric function of wurtzite ZnO in a wide energy range (2.5-32 eV). The ordinary and extraordinary components show a strong anisotropy above 10 eV, a feature for which ZnO deviates from the other II-VI wurtzite compounds. With the aid of ab initio calculations, performed within many-body perturbation theory (MBPT) and within time-dependent density-functional theory (TDDFT), we analyze the origin of the measured optical structures. TDDFT, with the use of a static long-range exchange-correlation kernel, proves to be a cheaper computational tool than MBPT to yield a good description of the whole spectrum. Theoretical results for the zinc-blende phase are also presented.

引用

页数：8

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