UM
Novel Optical Absorption Properties of Phase Segregation BexZn1-xO Alloy: First Principle Calculation
Su, Long-Xing; Wang, Yu-Chao; Zhu, Yuan; Du, Long-Zhong; Zhang, Quan-Lin; Chen, Ming-Ming; He, Hai-Yan; Gui, Xu-Chun; Pan, Bi-Cai; Tang, Zi-Kang; Tao, CW
2018
Conference NameMECHANICS AND MATERIALS SCIENCE
Pages1141-1149
Publication PlacePO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE
PublisherWORLD SCIENTIFIC PUBL CO PTE LTD
AbstractStructural and bandgap properties of BexZn1-xO alloy films were investigated by first-principles calculations. The alloy phase segregation caused by large lattice distortion and bowing parameter was predicted at intermediate Be content and was latterly confirmed by X-ray diffraction (XRD) measurement. In the case of the phase segregated BeZnO, two absorption edges, a weak absorption shoulder and a near band edge absorption, were observed in our calculated optical absorption spectra. The shoulder absorption trends to be eliminated by suppressing the phase segregation of BeZnO. By the further study on detailed density of states (DOS), the weak non-band-edge absorption shoulder is essentially originates from the electrons transferring from the 2p orbitals of oxygen atoms nearby the grain boundary between ZnO and BeO crystallites to the 4s orbitals of all of Zn atoms in the system. Such optical absorption spectra features provide a new phenomenon and mechanism in the novel alloy system BeZnO.
KeywordSemiconductor Phase Segregation Absorption Specta First Principle Calculation
URLView the original
Indexed ByCPCI
Language英语
WOS Research AreaEngineering ; Materials Science ; Mechanics
WOS SubjectEngineering, Mechanical ; Materials Science, Multidisciplinary ; Mechanics
WOS IDWOS:000428201900146
The Source to ArticleWOS
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Document TypeConference paper
CollectionUniversity of Macau
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GB/T 7714
Su, Long-Xing,Wang, Yu-Chao,Zhu, Yuan,et al. Novel Optical Absorption Properties of Phase Segregation BexZn1-xO Alloy: First Principle Calculation[C]. PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE:WORLD SCIENTIFIC PUBL CO PTE LTD,2018:1141-1149.
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