First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes

Yuhong Huang; Zongquan Zhang; Fei Ma; Paul K. Chu; Cuiping Dong; Xiumei Wei

doi:10.1016/j.commatsci.2015.01.011

First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes

Yuhong Huang, Zongquan Zhang, Fei Ma^*, Paul K. Chu^*, Cuiping Dong, Xiumei Wei

^*Corresponding author for this work

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

24 Citations (Scopus)

Abstract

The density functional theory (DFT) and generalized gradient approximation plus U (GGA+U) are adopted to investigate the effects of chromium (Cr) doping on the band structure, density of states (DOS), dielectric functions, and optical absorption of (4,4)

Original language	English
Pages (from-to)	1-7
Journal	Computational Materials Science
Volume	101
Online published	2 Feb 2015
DOIs	https://doi.org/10.1016/j.commatsci.2015.01.011
Publication status	Published - 15 Apr 2015

Research Keywords

Doping
Double-wall nanotubes
First-principles calculation
Optical properties
ZnS

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title = "First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes",

abstract = "The density functional theory (DFT) and generalized gradient approximation plus U (GGA+U) are adopted to investigate the effects of chromium (Cr) doping on the band structure, density of states (DOS), dielectric functions, and optical absorption of (4,4)",

keywords = "Doping, Double-wall nanotubes, First-principles calculation, Optical properties, ZnS",

author = "Yuhong Huang and Zongquan Zhang and Fei Ma and Chu, {Paul K.} and Cuiping Dong and Xiumei Wei",

year = "2015",

month = apr,

day = "15",

doi = "10.1016/j.commatsci.2015.01.011",

language = "English",

volume = "101",

pages = "1--7",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes

AU - Huang, Yuhong

AU - Zhang, Zongquan

AU - Ma, Fei

AU - Chu, Paul K.

AU - Dong, Cuiping

AU - Wei, Xiumei

PY - 2015/4/15

Y1 - 2015/4/15

N2 - The density functional theory (DFT) and generalized gradient approximation plus U (GGA+U) are adopted to investigate the effects of chromium (Cr) doping on the band structure, density of states (DOS), dielectric functions, and optical absorption of (4,4)

AB - The density functional theory (DFT) and generalized gradient approximation plus U (GGA+U) are adopted to investigate the effects of chromium (Cr) doping on the band structure, density of states (DOS), dielectric functions, and optical absorption of (4,4)

KW - Doping

KW - Double-wall nanotubes

KW - First-principles calculation

KW - Optical properties

KW - ZnS

UR - http://www.scopus.com/inward/record.url?scp=84922019569&partnerID=8YFLogxK

UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84922019569&origin=recordpage

U2 - 10.1016/j.commatsci.2015.01.011

DO - 10.1016/j.commatsci.2015.01.011

M3 - RGC 21 - Publication in refereed journal

SN - 0927-0256

VL - 101

SP - 1

EP - 7

JO - Computational Materials Science

JF - Computational Materials Science

ER -

First-principles calculation of the band structure, electronic states, and optical properties of Cr-doped ZnS double-wall nanotubes

Abstract

Research Keywords

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