Electronic structure and optical properties of Zn(OH)2: LDA+U calculations and intense yellow luminescence

被引：212

作者：

Wang, Mingsong ^{[1
]}

Jiang, Lingxia ^{[1
]}

Kim, Eui Jung ^{[2
]}

Hahn, Sung Hong ^{[3
,4
]}

机构：

[1] Jiangsu Univ, Sch Mat Sci & Engn, Zhenjiang 212013, Peoples R China

[2] Univ Ulsan, Dept Chem Engn, Ulsan 680749, South Korea

[3] Univ Ulsan, Dept Phys, Ulsan 680749, South Korea

[4] Univ Ulsan, Energy Harvest Storage Res Ctr, Ulsan 680749, South Korea

来源：

RSC ADVANCES | 2015年 / 5卷 / 106期

关键词：

ZNO NANOPARTICLES; GROWTH; EMISSION; TEMPERATURE; MECHANISM; CRYSTALS; NANORODS;

D O I：

10.1039/c5ra17024a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structure of Zn(OH)(2) has been studied by first-principles calculations using the local density approximation + Hubbard U (LDA+U) scheme. Based on the LDA+U calculations of ZnO and Zn(OH)(2), a principle for the correct assignment of the U values has been established. The assigned U values should assure an appropriate overlap of the Zn 3d and O 2p states. Both theoretical calculations and experimental investigations have determined an energy band gap of 5.65 eV for Zn(OH)(2). We also report abnormal yellow luminescence of Zn(OH)(2) resembling that of ZnO. Characterizations of cathodoluminescence, UV-Vis absorption and X-ray photoelectron spectroscopy reveal that ZnO of several atomic layers in thickness covers the surface of Zn(OH)(2), which gives rise to the intense yellow luminescence observed for Zn(OH)(2).

引用

页码：87496 / 87503

页数：8

共 44 条

[1] Reverse microemulsion in situ crystallizing growth of ZnO nanorods and application for NO2 sensor [J].

Bai, Shouli ;

Chen, Liangyuan ;

Chen, Song ;

Luo, Ruixian ;

Li, Dianqing ;

Chen, Aifan ;

Liu, Chung Chiun .

SENSORS AND ACTUATORS B-CHEMICAL, 2014, 190 :760-767

[2] The acid-base properties of the surface of native zinc oxide layers:: An XPS study of adsorption of 1,2-diaminoethane [J].

Ballerini, G. ;

Ogle, K. ;

Barthes-Labrousse, M-G. .

APPLIED SURFACE SCIENCE, 2007, 253 (16) :6860-6867

[3] Controlling the growth and luminescence properties of well-faceted ZnO nanorods [J].

De la Rosa, E. ;

Sepulveda-Guzman, S. ;

Reeja-Jayan, B. ;

Torres, A. ;

Salas, P. ;

Elizondo, N. ;

Yacaman, M. Jose .

JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (24) :8489-8495

[4] Hydrothermal Synthesis of ZnO Crystals from Zn(OH)2 Metastable Phases at Room to Supercritical Conditions [J].

Demoisson, Frederic ;

Piolet, Romain ;

Bernard, Frederic .

CRYSTAL GROWTH & DESIGN, 2014, 14 (11) :5388-5396

[5] Flowerlike ZnO nanocones and nanowires: Preparation, structure, and luminescence [J].

Du, G. H. ;

Xu, F. ;

Yuan, Z. Y. ;

Van Tendeloo, G. .

APPLIED PHYSICS LETTERS, 2006, 88 (24)

[6] Synthesis and characterization of nano-sized ε-Zn(OH)2 and its decomposed product, nano-zinc oxide [J].

Ghotbi, Mohammad Yeganeh .

JOURNAL OF ALLOYS AND COMPOUNDS, 2010, 491 (1-2) :420-422

[7] Electronic Band Structure of Transparent Conductor: Nb-Doped Anatase TiO2 [J].

Hitosugi, Taro ;

Kamisaka, Hideyuki ;

Yamashita, Koichi ;

Nogawa, Hiroyuki ;

Furubayashi, Yutaka ;

Nakao, Shoichiro ;

Yamada, Naoomi ;

Chikamatsu, Akira ;

Kumigashira, Hiroshi ;

Oshima, Masaharu ;

Hirose, Yasushi ;

Shimada, Toshihiro ;

Hasegawa, Tetsuya .

APPLIED PHYSICS EXPRESS, 2008, 1 (11) :1112031-1112033

[8] Origins of coexistence of conductivity and transparency in SnO2 -: art. no. 095501 [J].

Kiliç, Ç ;

Zunger, A .

PHYSICAL REVIEW LETTERS, 2002, 88 (09) :955011-955014

[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[10] Challenges and opportunities of ZnO-related single crystalline heterostructures [J].

Kozuka, Y. ;

Tsukazaki, A. ;

Kawasaki, M. .

APPLIED PHYSICS REVIEWS, 2014, 1 (01)

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