Layered structures of organic/inorganic hybrid halide perovskites

被引:45
作者
Tran Doan Huan [1 ,2 ,3 ]
Vu Ngoc Tuoc [1 ]
Nguyen Viet Minh [1 ]
机构
[1] Hanoi Univ Sci & Technol, Inst Engn Phys, 1 Dai Co Viet Rd, Hanoi 100000, Vietnam
[2] Univ Connecticut, Dept Mat Sci & Engn, 97 North Eagleville Rd,Unit 3136, Storrs, CT 06269 USA
[3] Univ Connecticut, Inst Mat Sci, 97 North Eagleville Rd,Unit 3136, Storrs, CT 06269 USA
关键词
TOTAL-ENERGY CALCULATIONS; SOLAR-CELLS; HIGH-PERFORMANCE; TIN; EFFICIENCY; MINIMUM; POINTS; DESIGN;
D O I
10.1103/PhysRevB.93.094105
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX(3) perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study three lead-free hybrid perovskites, i.e., methylammonium tin iodide CH3NH3SnI3, ammonium tin iodide NH4SnI3, and formamidnium tin iodide HC(NH2)(2)SnI3 by first-principles calculations. We find that in addition to the commonly known motif in which the corner-shared SnI6 octahedra form a three-dimensional network, these materials may also favor a two-dimensional (layered) motif formed by alternating layers of the SnI6 octahedra and the organic cations. These two motifs are nearly equal in free energy and are separated by low barriers. These layered structures features many flat electronic bands near the band edges, making their electronic structures significantly different from those of the structural phases composed of three-dimension networks of SnI6 octahedra. Furthermore, because the electronic structures of HC(NH2)(2)SnI3 are found to be rather similar to those of CH3NH3SnI3, formamidnium tin iodide may also be promising for the applications of methylammonium tin iodide.
引用
收藏
页数:6
相关论文
共 63 条
[1]   Calculation of free energies from ab initio calculation [J].
Ackland, GJ .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (11) :2975-3000
[2]   Crystal structure prediction using the minima hopping method [J].
Amsler, Maximilian ;
Goedecker, Stefan .
JOURNAL OF CHEMICAL PHYSICS, 2010, 133 (22)
[3]  
[Anonymous], 2011, MODERN METHODS CRYST
[4]   Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications [J].
Baldwin, Aaron F. ;
Ma, Rui ;
Mannodi-Kanakkithodi, Arun ;
Huan, Tran Doan ;
Wang, Chenchen ;
Tefferi, Mattewos ;
Marszalek, Jolanta E. ;
Cakmak, Mukerrem ;
Cao, Yang ;
Ramprasad, Rampi ;
Sotzing, Gregory A. .
ADVANCED MATERIALS, 2015, 27 (02) :346-351
[5]   Rational Design of Organotin Polyesters [J].
Baldwin, Aaron F. ;
Huan, Tran Doan ;
Ma, Rui ;
Mannodi-Kanakkithodi, Arun ;
Tefferi, Mattewos ;
Katz, Nathan ;
Cao, Yang ;
Ramprasad, Rampi ;
Sotzing, Gregory A. .
MACROMOLECULES, 2015, 48 (08) :2422-2428
[6]   Concentrated solar thermoelectric generators [J].
Baranowski, Lauryn L. ;
Snyder, G. Jeffrey ;
Toberer, Eric S. .
ENERGY & ENVIRONMENTAL SCIENCE, 2012, 5 (10) :9055-9067
[7]   IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].
BLOCHL, PE ;
JEPSEN, O ;
ANDERSEN, OK .
PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233
[8]   Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers [J].
Brivio, Federico ;
Butler, Keith T. ;
Walsh, Aron ;
van Schilfgaarde, Mark .
PHYSICAL REVIEW B, 2014, 89 (15)
[9]   Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles [J].
Brivio, Federico ;
Walker, Alison B. ;
Walsh, Aron .
APL MATERIALS, 2013, 1 (04)
[10]   Sequential deposition as a route to high-performance perovskite-sensitized solar cells [J].
Burschka, Julian ;
Pellet, Norman ;
Moon, Soo-Jin ;
Humphry-Baker, Robin ;
Gao, Peng ;
Nazeeruddin, Mohammad K. ;
Graetzel, Michael .
NATURE, 2013, 499 (7458) :316-+