Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations

被引：10

作者：

Pedesseau, L. ^{[1
]}

Even, J. ^{[1
]}

Katan, C. ^{[1
,2
]}

Raouafi, F. ^{[3
]}

Wei, Y. ^{[4
]}

Deleporte, E. ^{[4
]}

Jancu, J. -M. ^{[1
]}

机构：

[1] Univ Europeenne Bretagne, INSA, FOTON, UMR CNRS 6082, F-35708 Rennes, France

[2] CNRS, Inst Sci Chim Rennes, UMR 6226, F-35042 Rennes, France

[3] Inst Preparatoire Etud Sci & Tech, Lab Phys Chim Mat Polymeres, La Marsa 2070, Tunisia

[4] Ecole Normale Super, Lab Photon Quant & Mol, F-94235 Cachan, France

来源：

THIN SOLID FILMS | 2013年 / 541卷

关键词：

DFT; Vibrational properties; Semiconductor; ELECTRONIC-STRUCTURE; PERTURBATION-THEORY; SINGLE-CRYSTALS; PBI2; POLYTYPISM; PSEUDOPOTENTIALS; EXCITONS; ENERGY;

D O I：

10.1016/j.tsf.2012.10.129

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density Functional Theory is used to study the vibrational properties of 2H-PbI2 semiconductor. The Born charge tensors are determined. Calculated phonon frequencies at the Brillouin zone center are compared to Raman scattering and IR absorption measurements. The computed Raman spectra show a good agreement with available experimental data. The simulated phonon dispersion curves are compared with triple-axis neutron scattering measurements. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：9 / 11

页数：3

共 35 条

[1] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[2]

Cardonna M., 1982, LIGHT SCATTERING SOL

[3]

Chang Y.-C., 1997, PHYS REV, V855, P8219

[4]

Darner B., 1976, PHYS STATUS SOLIDI B, V73, P655

[5] DIELECTRIC PROPERTIES AND INDEX OF REFRACTION OF LEAD IODIDE SINGLE CRYSTALS [J].

DUGAN, AE ;

HENISCH, HK .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1967, 28 (06) :971-&

[6] RAMAN SCATTERING IN 6H SIC [J].

FELDMAN, DW ;

PARKER, JH ;

CHOYKE, WJ ;

PATRICK, L .

PHYSICAL REVIEW, 1968, 170 (03) :698-&

[7] Spectral properties of resonant-cavity, polyfluorene light-emitting diodes [J].

Fletcher, RB ;

Lidzey, DG ;

Bradley, DDC ;

Bernius, M ;

Walker, S .

APPLIED PHYSICS LETTERS, 2000, 77 (09) :1262-1264

[8] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory [J].

Fuchs, M ;

Scheffler, M .

COMPUTER PHYSICS COMMUNICATIONS, 1999, 119 (01) :67-98

[9] EXCITONIC EFFECTS IN ELECTROREFLECTANCE OF LEAD IODIDE [J].

GAHWILLER, C ;

HARBEKE, G .

PHYSICAL REVIEW, 1969, 185 (03) :1141-+

[10] SPECTROELLIPSOMETRIC INVESTIGATION OF PBI2 SINGLE-CRYSTALS [J].

GHITA, C ;

GHITA, L ;

BALTOG, I ;

CONSTANTINESCU, M .

PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1980, 102 (01) :111-115

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