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

共 64 条

[1] Review of zincblende ZnO: Stability of metastable ZnO phases [J].

Ashrafi, A. ;

Jagadish, C. .

JOURNAL OF APPLIED PHYSICS, 2007, 102 (07)

[2]

BARONI S, CALCULATIONS HAVE BE

[3] Theory of optical absorption in diamond, Si, Ge, and GaAs [J].

Benedict, LX ;

Shirley, EL ;

Bohn, RB .

PHYSICAL REVIEW B, 1998, 57 (16) :R9385-R9387

[4] Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory [J].

Botti, S ;

Sottile, F ;

Vast, N ;

Olevano, V ;

Reining, L ;

Weissker, HC ;

Rubio, A ;

Onida, G ;

Del Sole, R ;

Godby, RW .

PHYSICAL REVIEW B, 2004, 69 (15) :155112-1

[5] Time-dependent density-functional theory for extended systems [J].

Botti, Silvana ;

Schindlmayr, Arno ;

Del Sole, Rodolfo ;

Reining, Lucia .

REPORTS ON PROGRESS IN PHYSICS, 2007, 70 (03) :357-407

[6] Identification of van Hove singularities in the GaN dielectric function: a comparison of the cubic and hexagonal phase [J].

Cobet, C. ;

Goldhahn, R. ;

Richter, W. ;

Esser, N. .

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2009, 246 (07) :1440-1449

[7] Optical properties of wurtzite AlxGa1-xN (x<0.1) parallel and perpendicular to the c axis -: art. no. 165203 [J].

Cobet, C ;

Esser, N ;

Zetter, JT ;

Richter, W ;

Waltereit, P ;

Brandt, O ;

Ploog, KH ;

Peters, S ;

Edwards, NV ;

Lindquist, OPA ;

Cardona, M .

PHYSICAL REVIEW B, 2001, 64 (16) :1652031-1652036

[8] Excited states of the 3d transition metal monoxides [J].

Dai, B ;

Deng, KM ;

Yang, JL ;

Zhu, QS .

JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (21) :9608-9613

[9] FAR ULTRAVIOLET REFLECTANCE OF II-VI COMPOUNDS AND CORRELATION WITH PENN-PHILLIPS GAP [J].

FREEOUF, JL .

PHYSICAL REVIEW B, 1973, 7 (08) :3810-3830

[10] Strain-fields effects and reversal of the nature of the fundamental valence band of ZnO epilayers [J].

Gil, B ;

Lusson, A ;

Sallet, V ;

Said-Hassani, SA ;

Triboulet, R ;

Bigenwald, P .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS, 2001, 40 (10B) :L1089-L1092

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