TY - JOUR
T1 - Effect of crystal structure on the electronic transport properties of the organometallic perovskite CH3NH3PbI3
AU - Berdiyorov, G. R.
AU - Madjet, M. E.
AU - El-Mellouhi, F.
AU - Peeters, F. M.
N1 - Publisher Copyright:
© 2015 Elsevier B.V.
PY - 2016/4/1
Y1 - 2016/4/1
N2 - Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (<160K) and high (>330K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra.
AB - Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (<160K) and high (>330K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra.
KW - Density functional theory
KW - Electronic transport
KW - Green's functions
KW - Hybrid perovskite
UR - http://www.scopus.com/inward/record.url?scp=84958935965&partnerID=8YFLogxK
U2 - 10.1016/j.solmat.2015.09.006
DO - 10.1016/j.solmat.2015.09.006
M3 - Article
AN - SCOPUS:84958935965
SN - 0927-0248
VL - 148
SP - 60
EP - 66
JO - Solar Energy Materials and Solar Cells
JF - Solar Energy Materials and Solar Cells
ER -