共 23 条
Crystal Structures, Optical Properties, and Effective Mass Tensors of CH3NH3PbX3 (X = I and Br) Phases Predicted from HSE06
被引:212
作者:

Feng, Jing
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机构:
Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

Xiao, Bing
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机构:
Temple Univ, Dept Phys, Coll Sci & Engn, Philadelphia, PA 19122 USA Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA
机构:
[1] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA
[2] Temple Univ, Dept Phys, Coll Sci & Engn, Philadelphia, PA 19122 USA
来源:
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
|
2014年
/
5卷
/
07期
关键词:
SOLAR-CELLS;
PEROVSKITE;
TRANSPORT;
LENGTHS;
D O I:
10.1021/jz500480m
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
The crystal structures are successfully established for tetragonal and orthorhombic CH3NH3PbX3 (X = I and Br). The equilibrium lattice parameters are computed by the DFT+D2 method, and the results are compared to experimental values. The band dispersions and electronic densities of states are calculated by HSE06, showing that their band gaps are in the range from 1.63 to 2.3 eV. Although the calculated dielectric functions of MAPbX(3) compounds are similar to other semiconductors, the absorption spectra of their bulk crystals are drifted away from visible light spectrum. The effective mass tensors of holes and electrons are also evaluated in three principal directions at the Gamma point. The anisotropies in the effective masses of the hole and electron are illustrated for two orthorhombic phases.
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页码:1278 / 1282
页数:5
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[11]
Structural study on cubic-tetragonal transition of CH3NH3PbI3
[J].
Kawamura, Y
;
Mashiyama, H
;
Hasebe, K
.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN,
2002, 71 (07)
:1694-1697

Kawamura, Y
论文数: 0 引用数: 0
h-index: 0
机构:
Yamaguchi Univ, Fac Sci, Dept Phys, Yamaguchi 7538512, Japan Yamaguchi Univ, Fac Sci, Dept Phys, Yamaguchi 7538512, Japan

Mashiyama, H
论文数: 0 引用数: 0
h-index: 0
机构:
Yamaguchi Univ, Fac Sci, Dept Phys, Yamaguchi 7538512, Japan Yamaguchi Univ, Fac Sci, Dept Phys, Yamaguchi 7538512, Japan

Hasebe, K
论文数: 0 引用数: 0
h-index: 0
机构:
Yamaguchi Univ, Fac Sci, Dept Phys, Yamaguchi 7538512, Japan Yamaguchi Univ, Fac Sci, Dept Phys, Yamaguchi 7538512, Japan
[12]
Perovskite as Light Harvester: A Game Changer in Photovoltaics
[J].
Kazim, Samrana
;
Nazeeruddin, Mohammad Khaja
;
Graetzel, Michael
;
Ahmad, Shahzada
.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,
2014, 53 (11)
:2812-2824

Kazim, Samrana
论文数: 0 引用数: 0
h-index: 0
机构:
Abengoa Res, Seville 41014, Spain Abengoa Res, Seville 41014, Spain

Nazeeruddin, Mohammad Khaja
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Chem Engn, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland Abengoa Res, Seville 41014, Spain

Graetzel, Michael
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Dept Chem & Chem Engn, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland Abengoa Res, Seville 41014, Spain

Ahmad, Shahzada
论文数: 0 引用数: 0
h-index: 0
机构:
Abengoa Res, Seville 41014, Spain Abengoa Res, Seville 41014, Spain
[13]
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
[J].
Kojima, Akihiro
;
Teshima, Kenjiro
;
Shirai, Yasuo
;
Miyasaka, Tsutomu
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
2009, 131 (17)
:6050-+

Kojima, Akihiro
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Tokyo, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan Univ Tokyo, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan

Teshima, Kenjiro
论文数: 0 引用数: 0
h-index: 0
机构:
Peccell Technol Inc, Aoba Ku, Kanagawa 2258502, Japan Univ Tokyo, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan

Shirai, Yasuo
论文数: 0 引用数: 0
h-index: 0
机构:
Tokyo Polytech Univ, Grad Sch Engn, Kanagawa 2430297, Japan Univ Tokyo, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan

Miyasaka, Tsutomu
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Tokyo, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
Toin Univ Yokohama, Grad Sch Engn, Aoba Ku, Kanagawa 2258502, Japan
Peccell Technol Inc, Aoba Ku, Kanagawa 2258502, Japan Univ Tokyo, Grad Sch Arts & Sci, Meguro Ku, Tokyo 1538902, Japan
[14]
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
[J].
Lee, Michael M.
;
Teuscher, Joel
;
Miyasaka, Tsutomu
;
Murakami, Takurou N.
;
Snaith, Henry J.
.
SCIENCE,
2012, 338 (6107)
:643-647

Lee, Michael M.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

Teuscher, Joel
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

Miyasaka, Tsutomu
论文数: 0 引用数: 0
h-index: 0
机构:
Toin Univ Yokohama, Grad Sch Engn, Aoba Ku, Yokohama, Kanagawa 2258503, Japan Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

Murakami, Takurou N.
论文数: 0 引用数: 0
h-index: 0
机构:
Toin Univ Yokohama, Grad Sch Engn, Aoba Ku, Yokohama, Kanagawa 2258503, Japan
Natl Inst Adv Ind Sci & Technol, Res Ctr Photovolta Technol, Tsukuba, Ibaraki 3058565, Japan Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

Snaith, Henry J.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England
[15]
Efficient planar heterojunction perovskite solar cells by vapour deposition
[J].
Liu, Mingzhen
;
Johnston, Michael B.
;
Snaith, Henry J.
.
NATURE,
2013, 501 (7467)
:395-+

Liu, Mingzhen
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

Johnston, Michael B.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England

Snaith, Henry J.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England
[16]
HYBRID SOLAR CELLS Perovskites under the Sun
[J].
Loi, Maria Antonietta
;
Hummelen, Jan C.
.
NATURE MATERIALS,
2013, 12 (12)
:1087-1089

Loi, Maria Antonietta
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands

Hummelen, Jan C.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands
Univ Groningen, Stratingh Inst Chem, NL-9747 AG Groningen, Netherlands Univ Groningen, Zernike Inst Adv Mat, NL-9747 AG Groningen, Netherlands
[17]
Phase transitions and crystal dynamics in the cubic perovskite CH3NH3PbCl3
[J].
Maalej, A
;
Abid, Y
;
Kallel, A
;
Daoud, A
;
Lautie, A
;
Romain, F
.
SOLID STATE COMMUNICATIONS,
1997, 103 (05)
:279-284

Maalej, A
论文数: 0 引用数: 0
h-index: 0
机构: FAC SCI,DEPT PHYS,LAB ETAT SOLIDE,SFAX 3038,TUNISIA

Abid, Y
论文数: 0 引用数: 0
h-index: 0
机构: FAC SCI,DEPT PHYS,LAB ETAT SOLIDE,SFAX 3038,TUNISIA

Kallel, A
论文数: 0 引用数: 0
h-index: 0
机构: FAC SCI,DEPT PHYS,LAB ETAT SOLIDE,SFAX 3038,TUNISIA

Daoud, A
论文数: 0 引用数: 0
h-index: 0
机构: FAC SCI,DEPT PHYS,LAB ETAT SOLIDE,SFAX 3038,TUNISIA

Lautie, A
论文数: 0 引用数: 0
h-index: 0
机构: FAC SCI,DEPT PHYS,LAB ETAT SOLIDE,SFAX 3038,TUNISIA

Romain, F
论文数: 0 引用数: 0
h-index: 0
机构: FAC SCI,DEPT PHYS,LAB ETAT SOLIDE,SFAX 3038,TUNISIA
[18]
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
[J].
Mosconi, Edoardo
;
Amat, Anna
;
Nazeeruddin, Md. K.
;
Graetzel, Michael
;
De Angelis, Filippo
.
JOURNAL OF PHYSICAL CHEMISTRY C,
2013, 117 (27)
:13902-13913

Mosconi, Edoardo
论文数: 0 引用数: 0
h-index: 0
机构:
CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy

Amat, Anna
论文数: 0 引用数: 0
h-index: 0
机构:
CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy

Nazeeruddin, Md. K.
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Sch Basic Sci, Inst Chem Sci & Engn, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy

Graetzel, Michael
论文数: 0 引用数: 0
h-index: 0
机构:
Swiss Fed Inst Technol, Sch Basic Sci, Inst Chem Sci & Engn, Lab Photon & Interfaces, CH-1015 Lausanne, Switzerland CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy

De Angelis, Filippo
论文数: 0 引用数: 0
h-index: 0
机构:
CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, I-06123 Perugia, Italy
[19]
Nontemplate Synthesis of CH3NH3PbBr3 Perovskite Nanoparticles
[J].
Schmidt, Luciana C.
;
Pertegas, Antonio
;
Gonzalez-Carrero, Soranyel
;
Malinkiewicz, Olga
;
Agouram, Said
;
Minguez Espallargas, Guillermo
;
Bolink, Henk J.
;
Galian, Raquel E.
;
Perez-Prieto, Julia
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
2014, 136 (03)
:850-853

Schmidt, Luciana C.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

Pertegas, Antonio
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

Gonzalez-Carrero, Soranyel
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

Malinkiewicz, Olga
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

Agouram, Said
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Dept Appl Phys & Electromagnetism, E-46100 Burjassot, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

论文数: 引用数:
h-index:
机构:

Bolink, Henk J.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

Galian, Raquel E.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain

Perez-Prieto, Julia
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain Univ Valencia, Inst Ciencia Mol ICMol, Valencia 46980, Spain
[20]
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
[J].
Stranks, Samuel D.
;
Eperon, Giles E.
;
Grancini, Giulia
;
Menelaou, Christopher
;
Alcocer, Marcelo J. P.
;
Leijtens, Tomas
;
Herz, Laura M.
;
Petrozza, Annamaria
;
Snaith, Henry J.
.
SCIENCE,
2013, 342 (6156)
:341-344

Stranks, Samuel D.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Eperon, Giles E.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Grancini, Giulia
论文数: 0 引用数: 0
h-index: 0
机构:
Ist Italiano Tecnol, Ctr Nano Sci & Technol PoliMi, I-20133 Milan, Italy Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Menelaou, Christopher
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Alcocer, Marcelo J. P.
论文数: 0 引用数: 0
h-index: 0
机构:
Ist Italiano Tecnol, Ctr Nano Sci & Technol PoliMi, I-20133 Milan, Italy Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Leijtens, Tomas
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Herz, Laura M.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Petrozza, Annamaria
论文数: 0 引用数: 0
h-index: 0
机构:
Ist Italiano Tecnol, Ctr Nano Sci & Technol PoliMi, I-20133 Milan, Italy Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

Snaith, Henry J.
论文数: 0 引用数: 0
h-index: 0
机构:
Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England