5 papers
From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters
Jean-Pierre Tchapet Njafa, Steve Cabrel Teguia Kouam, Patrick Mvoto Kongo +1
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orb…
Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation
Kevin Ndang Amassa, Jean-Pierre Tchapet Njafa, Anne Justine Etindele +2
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically explo…
Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
Steve Cabrel Teguia Kouam, Jean-Pierre Tchapet Njafa, Raoult Dabou Teukam +3
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized mol…
First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite compound
Hafida Ziouani, Sanaa Mazouar, Jean-Pierre Tchapet Njafa +3
The structural, thermoelectric, and optical properties of were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functi…
Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design
Jean-Pierre Tchapet Njafa, Aissatou Maghame, Elvira Vanelle Kameni Tcheuffa +1
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight…