Ab Initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine

被引：33

作者：

Cocchi, Caterina ^{[1
,2
,3
]}

Prezzi, Deborah ^{[1
]}

Ruini, Alice ^{[1
,4
]}

Molinari, Elisa ^{[1
,4
]}

Rozzi, Carlo A. ^{[1
]}

机构：

[1] CNR Ist Nanosci, Ctr S3, I-41125 Modena, Italy

[2] Humboldt Univ, Inst Phys, D-12489 Berlin, Germany

[3] IRIS Adlershof, D-12489 Berlin, Germany

[4] Univ Modena & Reggio Emilia, Dipartimento Sci Fis Informat & Matemat, I-41125 Modena, Italy

来源：

PHYSICAL REVIEW LETTERS | 2014年 / 112卷 / 19期

关键词：

DENSITY-FUNCTIONAL THEORY; NONLINEAR ABSORPTION; ELECTRONIC-STRUCTURE; EXCITED-STATES; FULLERENES; PORPHYRINS; SPECTRA; TIME;

D O I：

10.1103/PhysRevLett.112.198303

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a fully ab initio, nonperturbative description of the optical limiting properties of a metal-free phthalocyanine by simulating the effects of a broadband electric field of increasing intensity. The results confirm reverse saturable absorption as the leading mechanism for optical limiting phenomena in this system and reveal that a number of dipole-forbidden excitations are populated by excited-state absorption at more intense external fields. The excellent agreement with the experimental data supports our approach as a powerful tool to predict optical limiting in view of applications.

引用

页数：5

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