Journal ArticleDOI
DFT and TDDFT studies of the new inorganic perovskite CsPbI3 for solar cell applications
TLDR
In this paper, the effect of spin orbit coupling on the electronic and optical performance of CsPbI3-based perovskite solar cell (PSC) was investigated.About:
This article is published in Chemical Physics Letters.The article was published on 2021-03-01. It has received 62 citations till now. The article focuses on the topics: Band gap & Perovskite solar cell.read more
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A DFT study of the equiatomic quaternary Heusler alloys ZnCdXMn (X=Pd, Ni or Pt)
TL;DR: In this paper, the authors investigated the structural, electronic and magnetic properties of the quaternary Heusler alloys ZnCdXMn (X = Pd, Ni or Pt) by using the first-principle calculations.
Journal ArticleDOI
Magnetic properties and half metallic behavior of the Full-Heusler Co2FeGe alloy: DFT and Monte Carlo studies
M. Mouatassime,Y. Selmani,S. Idrissi,L. Bahmad,F. Goumrhar,Hicham Labrim,Abdelilah Benyoussef +6 more
TL;DR: In this article, the authors have used the generalized gradient approximation GGA for the treatment of exchange energy and correlation of Co2FeGe alloys, and they have also taken into account the strong correlations orbital of Co and Fe atoms by applying the GGA+U approximation founded on density functional theory.
Journal ArticleDOI
Recent defect passivation drifts and role of additive engineering in perovskite photovoltaics
TL;DR: In this paper , the authors presented the comprehensive knowledge of the source, nature, correlation with photophysical properties, and overlapping effects of these defects, including undercoordinated ions, band offsets, grain boundaries, photocurrent hysteresis, and environmental instability.
Journal ArticleDOI
Sulfur doping effect on the electronic properties of zirconium dioxide ZrO2
TL;DR: In this article, the authors used density functional theory (DFT) calculations under Quantum Espresso package to characterize the doping effect of sulfur substitution on Zirconium dioxide ZrO2.
Journal ArticleDOI
Study of the solar perovskite CsMBr3 (M=Pb or Ge) photovoltaic materials: Band-gap engineering
TL;DR: In this article, the effect of the lattice parameter and the number of layers on the band gap value of the solar perovskites photovoltaic CsMBr3 (M = Pb or Ge) have been improved.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
Journal ArticleDOI
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
Koichi Momma,Fujio Izumi +1 more
TL;DR: VESTA has been upgraded to the latest version, VESTA 3, implementing new features including drawing the external morphology of crystals, and an extended bond-search algorithm to enable more sophisticated searches in complex molecules and cage-like structures.
Journal ArticleDOI
Electron-hole diffusion lengths exceeding 1 micrometer in an organometal trihalide perovskite absorber.
Samuel D. Stranks,Giles E. Eperon,Giulia Grancini,Christopher Menelaou,Marcelo J. P. Alcocer,Tomas Leijtens,Laura M. Herz,Annamaria Petrozza,Henry J. Snaith +8 more
TL;DR: In this article, transient absorption and photoluminescence-quenching measurements were performed to determine the electron-hole diffusion lengths, diffusion constants, and lifetimes in mixed halide and triiodide perovskite absorbers.
Journal Article
Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
Samuel D. Stranks,Giles E. Eperon,Giulia Grancini,Christopher Menelaou,Marcelo J. P. Alcocer,Tomas Leijtens,Laura M. Herz,Annamaria Petrozza,Henry J. Snaith +8 more
TL;DR: In this paper, transient absorption and photoluminescence-quenching measurements were performed to determine the electron-hole diffusion lengths, diffusion constants, and lifetimes in mixed halide and triiodide perovskite absorbers.