2004/08/25 by A. A. Leitão, Alexandre A. Leitão, R. B. Capaz +1 · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Band gap #Chalcogenide Semiconductor Thin Films #Chemistry #Condensed matter physics #Crystallography #Energy (signal processing) #Group (periodic table) #Lattice (music) #Materials science #Physics #Quantum Dots Synthesis And Properties #Quantum mechanics #Semiconductor materials and interfaces #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.70.085207
published in Physical Review B 70(8) (American Physical Society)
openalex publication_date 2004/08/25 · arxiv created 2004/09/30 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present ab initio total energy and band structure calculations based on density funtional theory within the local density aproximation on group-V mixing effects in the optoelectronic material (ZnSi)1∕2P1∕4As3∕4. This compound has been recently proposed by theoretical design as an optically active material in the 1.5\phantom\rule0.3em0ex\ensuremathμm\phantom\rule0.3em0ex(0.8\phantom\rule0.3em0exeV) fiber optics frequency window and with a monolithic integration with the Si\phantom\rule0.3em0ex(001) surface. Our results indicate that alloy formation in the group-V planes would likely occur at typical growth conditions. In addition, desired features such as in-plane lattice constant and energy gap are virtually unchanged and the optical oscillator strength for band-to-band transitions is increased by a factor of 6 due to alloying.