2015/07/31 by L. Pedesseau, Laurent Pédesseau, J. Even +9 · 19 citations
Materials Science · Physics and Astronomy · #Atom (system on chip) #Band gap #Boron and Carbon Nanomaterials Research #Composite material #Condensed matter physics #Direct and indirect band gaps #Electronic band structure #Electronic structure #MXene and MAX Phase Materials #Materials science #Metallurgy #Optoelectronics #Piezoelectricity #Semiconductor materials and interfaces #Silicon carbide #Wide-bandgap semiconductor #Wurtzite crystal structure #Zinc #cond-mat.mtrl-sci
paper · pdf · open access · doi:10.1063/1.4936667
published in APL Materials 3(12) (American Institute of Physics) · 10 pages, 4 figures
arxiv created 2015/08/03 · openalex publication_date 2015/12/01 · arxiv updated 2015/12/02 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al4SiC4 material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al4SiC4 material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.