Structural relaxations in electronically excited poly(para-phenylene) -: art. no. 116401

被引:49
作者
Artacho, E
Rohlfing, M
Côté, M
Haynes, PD
Needs, RJ
Molteni, C
机构
[1] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England
[2] Int Univ Bremen, Sch Engn & Sci, D-28725 Bremen, Germany
[3] Univ Montreal, Dept Phys, Montreal, PQ H3C 3J7, Canada
[4] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
[5] Kings Coll London, Dept Phys, London WC2R 2LS, England
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1103/PhysRevLett.93.116401
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the excitonic energies, but the associated structural relaxations can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.
引用
收藏
页码:116401 / 1
页数:4
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