Browsing by Author "Paschal, Catherine"

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Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study

Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P. (Springer Nature Switzerland AG., 2021-04-17)

The orthorhombic phase of guanidinium tin halide perovskites C(NH2)3SnX3, X = Cl, Br, I has been studied by quantum chemical method. The lattice parameters are optimized to obtain the minimum energy using the density ...
Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P.; Seriani, Nicola (Springer Nature Switzerland AG., 2020-03-20)

Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH3NH3SnI3 amongst others ...
Tin halide perovskites: computational modeling of structural, electronic and thermodynamic properties towards solar cell applications

Paschal, Catherine (NM-AIST, 2021-07)

In the photovoltaic field, significant attention has been drawn to lead organo-halide perovskite materials because of their higher ability to convert sun energy to electricity and relatively simple process of fabrication ...