LAUSR

First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

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1 Published in 2021 at "Journal of Physics and Chemistry of Solids"

DOI: 10.1016/j.jpcs.2021.110302

Abstract: Abstract Cesium halide double-perovskites (Cs2AgCrX6; X = Cl, Br, and I) have been investigated for potential applications in optoelectronic devices. Density functional theory (DFT) has been utilized to study the structural, chemical bonding, electronic, mechanical, optical, and… read more here.

Keywords: double perovskite; crystal structure; first principles; principles prediction ... See more keywords

First-Principles Prediction of a Stable Hexagonal Phase of CH3NH3PbI3

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1 Published in 2017 at "Chemistry of Materials"

DOI: 10.1021/acs.chemmater.7b01781

Abstract: Methylammonium lead iodide (CH3NH3PbI3 or MAPbI3) perovskite is a promising new photovoltaic material with high power conversion efficiency. However, its perovskite phase with corner-connected PbI6 octahedra shows poor environmental stability. More recently, MAPbI3 has been… read more here.

Keywords: phase; ch3nh3pbi3; prediction stable; principles prediction ... See more keywords

First-Principles Prediction of Na Diffusivity in Doped NaCrO2 Layered Cathode Materials with van der Waals Interactions

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0 Published in 2020 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.0c02274

Abstract: The O3-layered NaCrO2 is a promising Na-ion cathode material with a good thermal stability and specific capacity, but it suffers from a poor rate capability. To develop high-rate Na-ion cathodes, w... read more here.

Keywords: doped nacro2; cathode; diffusivity doped; principles prediction ... See more keywords

First principles prediction of two-dimensional Janus XMoGeN2 (X = S, Se and Te) materials.

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2 Published in 2022 at "Dalton transactions"

DOI: 10.1039/d2dt02222b

Abstract: Motivated by the successful synthesis of two-dimensional MoSi2N4 [Y.-L. Hong et al., Science, 2020, 369, 670-674] and Janus MoSSe [A.-Y. Lu et al., Nat. Nanotechnol., 2017, 12, 744-749], in this work, we propose novel 2D… read more here.

Keywords: janus xmogen2; two dimensional; principles prediction; first principles ... See more keywords