Conference Agenda
Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).
Please note that all times are shown in the time zone of the conference. The current conference time is: 24th Aug 2026, 05:31:46am America, Santiago
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Daily Overview |
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2F: Chemical & Materials Virtual location: VIRTUAL: Agora Meetings | |
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10:52am - 11:00am
First-Principles Investigation of the Semiconducting Behavior in Hybrid CH3N H3P bBr3 Perovskite Using the Quantum ESPRESSO Simulation Suite 1: Universidad Tecnológica del Perú UTP - (PE), Perú; 2: Universidade Federal do Pampa-(UNIPAMPA) - (BR) Brazil This study explores the electronic and structural characteristics of cubic methylammonium lead bromide (CH3NH3PbBr3) through Density Functional Theory (DFT) calculations performed with Quantum ESPRESSO. Following rigorous convergence benchmarks (Ecutwfc = 35 Ry, Ecutrho = 300Ry, and a 3 × 3 × 3 k-point grid), the simulated X-ray diffraction patterns verified the phase purity and high crystallinity of the cubic lattice. Our results identify a direct band gap of 2.01 eV situated at the R high-symmetry point. Analysis of the Partial Density of States (PDOS) reveals that the Valence Band Maximum is primarily composed of Pb(p) and Br(p) states, while the Conduction Band Minimum is governed by Pb(p) anti-bonding orbitals. These findings underscore the material’s suitability for optoelectronic devices operating in the visible spectrum (λ ≈ 617 nm). | |