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Title: Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory

Abstract

The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV. The electron affinity is negative and the lowest unoccupied molecular orbital is rather delocalized. Precise determination of the electron affinity requires one to take the off-diagonal matrix elements of the self-energy operator into account in the GW calculation. BSE calculations predict a large exciton binding energy which is an order of magnitude larger than that in the bulk diamond.

Authors:
; ; ;  [1];  [2];  [3]
  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100 (China)
  2. School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100 (China)
  3. Department of Physics, China University of Mining and Technology, Xuzhou 221116 (China)
Publication Date:
OSTI Identifier:
22304235
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; AFFINITY; BETHE-SALPETER EQUATION; BINDING ENERGY; DIAMONDS; ELECTRONIC STRUCTURE; EXCITED STATES; IONIZATION POTENTIAL; MANY-BODY PROBLEM; MATRIX ELEMENTS; MOLECULAR ORBITAL METHOD; NANOPARTICLES; PERTURBATION THEORY

Citation Formats

Yin, Huabing, Ma, Yuchen, E-mail: myc@sdu.edu.cn, Mu, Jinglin, Liu, Chengbu, E-mail: cbliu@sdu.edu.cn, Hao, Xiaotao, and Yi, Zhijun. Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory. United States: N. p., 2014. Web. doi:10.1063/1.4880695.
Yin, Huabing, Ma, Yuchen, E-mail: myc@sdu.edu.cn, Mu, Jinglin, Liu, Chengbu, E-mail: cbliu@sdu.edu.cn, Hao, Xiaotao, & Yi, Zhijun. Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory. United States. doi:10.1063/1.4880695.
Yin, Huabing, Ma, Yuchen, E-mail: myc@sdu.edu.cn, Mu, Jinglin, Liu, Chengbu, E-mail: cbliu@sdu.edu.cn, Hao, Xiaotao, and Yi, Zhijun. 2014. "Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory". United States. doi:10.1063/1.4880695.
@article{osti_22304235,
title = {Quasiparticle electronic structure and optical absorption of diamond nanoparticles from ab initio many-body perturbation theory},
author = {Yin, Huabing and Ma, Yuchen, E-mail: myc@sdu.edu.cn and Mu, Jinglin and Liu, Chengbu, E-mail: cbliu@sdu.edu.cn and Hao, Xiaotao and Yi, Zhijun},
abstractNote = {The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV. The electron affinity is negative and the lowest unoccupied molecular orbital is rather delocalized. Precise determination of the electron affinity requires one to take the off-diagonal matrix elements of the self-energy operator into account in the GW calculation. BSE calculations predict a large exciton binding energy which is an order of magnitude larger than that in the bulk diamond.},
doi = {10.1063/1.4880695},
journal = {Journal of Chemical Physics},
number = 21,
volume = 140,
place = {United States},
year = 2014,
month = 6
}
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