First-Principles Theory of Chalcopyrites in Support of Their Development for Nonlinear Optical Applications
Abstract
Computational studies were carried out of the electronic structure and optical properties of chalcopyrite and defect chalcopyrite semiconductors. The second order nonlinear optical coefficients and frequency dependent response functions were calculated for the I-III-VI_2 chalcopyrites with I=Ag,Cu, III=Ga,In and VI=S, Se, Te. The superior properties of the tellurides were established. The band structure and effective masses of CdGeAs_2 were calculated including the effects of spin-orbit coupling. The band structures of the family of II-III_2-VI_4 defect chalcopyrites with II=Zn,Cd,Hg, III=Al,Ga,In and VI=S,Se,Te with the thiogallate structure were calculated including gap corrections beyond the local density approximation. The optical anisotropy of CdSe optical reflectivity was calculated and compared with that in wurtzite GaN. The native point defects in ZnGeP_2 were studied. The energies for formation and charge occupation levels were determined for the V_Zn, V_Ge, Zn_Ge and Ge_Zn point defects and their relevance for the electron paramagnetic resonance spectra were determined.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 2003
- Accession Number
- ADA418193
Entities
People
- Walter R. Lambrecht
Organizations
- Case Western Reserve University