https://www.selleckchem.com/pr....oducts/asciminib-abl
This contribution explores the systematic substitution of phosphorene monoflakes (Mfs) and biflakes (Bfs) with aluminum, silicon, and sulfur. These systems were investigated using density functional theory employing the TPSS exchange-correlation functional and complete active space self-consistent field (CASSCF) calculations. Al and Si substitution produces significant structural changes in both Mfs and Bfs compared to S-substituted and pristine systems. However, in Mfs, all heteroatoms generate a decrease in band gap and the i
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