Structural and electronic properties of narrow-gapABC2chalcopyrite semiconductors

Abstract

The structural and electronic properties of some A "B' C2 ternary semiconductors with chalcopyrite structure are investigated using both the full potential linearized augmented plane wave and the ab initio pseudopotential methods. The total-energy approach is used to determine the internal distortion parameter u, discussed for these materials in terms of atomic radii. In addition, we study the band-gap anomaly, defined as the energy di6'erence with respect to the III-V binary analog compound, and the crystalfield splitting of the valence-band maximum. %e also present a total-energy study of the equilibrium structure of CdSnSb2, a potential new chalcopyrite semiconductor that might be stabilized via epitaxial growth on the well-matched InSb substrate.

Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

“…The experimental structures of KBe 2 BO 3 F 2 47, BPO 4 48, AgGaS 2 49, ZnGeP 2 (ref. 50) were all successfully reproduced at ambient pressure through ABC technique, validating our methodology in application to functional optical materials. The results are listed in Supplementary Fig.…”

Effect of cation substitution on electronic band structure of ZnGeAs2 pnictides: A mBJLDA approach

“…These II-IV-V 2 compounds resemble with the III-V zinc blended binary semiconductors but contain two different cations instead of one in binary. The former structure is logical extension of the latter with some interesting structural anomalies [8,9]. First of all, Goodman [10] investigated the II-IV-V 2 compounds and reported chalcopyrite (CuFeS 2 ) structure for these.…”

“…On the theoretical front, Continenza et al [8] calculated the structural and electronic properties of some II-IV-V 2 type chalcopyrite compounds using the FPLAPW and ab-initio pseudopotential methods and examined the variation of band gap with internal distortion parameter (u). Zopal et al [13] predicted the structural, thermodynamic and electronic properties of CdGeAs 2 using linear combination of atomic orbitals (LCAO) method and studied the effect of pressure on electronic band structure.…”

Molecular models of solvation in polar liquids

“…On the theoretical front, empirical pseudopotential calculations have focused only on its band structure [15,16]. Although calculations based on first-principles methods have been performed on several members of the chalcopyrite group [17,18], we are not aware of any such calculations on CdGeAs 2 .…”