Band structure of Mg2Si and Mg2Ge semiconducting compounds with a strained crystal lattice

The effect of isotropic and uniaxial deformation of a lattice on the electronic band structure of the indirect band gap Mg2Si and Mg2Ge semiconductors was investigated using the method of linear augmented plane waves. The reduction of the lattice constant down to 95% results in a linear increase in the energy gap for the direct transition in magnesium silicide by 48%. In contrast, the indirect band gap decreases and tends to overlap with the valence band, which is typical of the zero-gar semiconductors. The stresses arising under uniaxial deformation not only shift the bands but also split the degenerate states. The changes in the interband transitions under the uniaxial deformation are found to be nonlinear.

[1]  N. O. Folland.  Self-Consistent Calculations of the Energy Band Structure ofMg2Si , 1967 .

[2]  Wills,et al.  Calculated optical properties of Si, Ge, and GaAs under hydrostatic pressure. , 1996, Physical review. B, Condensed matter.

[3]  N. N. Dorozhkin,et al.  Electronic and related properties of crystalline semiconducting iron disilicide , 1996 .

[4]  F. Aymerich,et al.  Pseudopotential band structures of Mg2Si, Mg2Ge, Mg2Sn, and of the solid solution Mg2(Ge, Sn) , 1970 .

[5]  M. Cardona,et al.  Electroreflectance Measurements onMg2Si,Mg2Ge, andMg2Sn , 1968 .

[6]  Syassen,et al.  Effect of pressure on the refractive index of Ge and GaAs. , 1990, Physical review. B, Condensed matter.

[7]  B. Arnaud,et al.  Electron-hole excitations in Mg 2 Si and Mg 2 Ge compounds , 2001 .

[8]  C. S. Wang,et al.  First-principles electronic structure of Si, Ge, GaP, GaAs, ZnS, and ZnSe. I. Self-consistent energy bands, charge densities, and effective masses , 1981 .

[9]  W. Scouler.  Optical Properties of Mg 2 Si, Mg 2 Ge, and Mg 2 Sn from 0.6 to 11.0 eV at 77°K , 1969 .

[10]  G. E. Pikus,et al.  Symmetry and strain-induced effects in semiconductors , 1974 .

[11]  Vogl,et al.  Electronic-band parameters in strained Si1-xGex alloys on Si1-yGey substrates. , 1993, Physical review. B, Condensed matter.

[12]  M. Alouani,et al.  All-electron projector-augmented-waveGWapproximation: Application to the electronic properties of semiconductors , 2000 .

[13]  D. O'kane,et al.  The Thermoelectric Properties of Mixed Crystals of Mg2Ge x Si1 − x , 1963 .

[14]  Jacques I. Pankove,et al.  Optical Processes in Semiconductors , 1971 .

[15]  W. Whitten,et al.  Elastic constants and lattice vibration frequencies of Mg2Si , 1965 .

[16]  W. Whitten,et al.  Lattice dynamics of Mg2Ge , 1965 .

[17]  Peter M. H. Lee.  Electronic Structure of Magnesium Silicide and Magnesium Germanide , 1964 .

[18]  G. Guo,et al.  Experimental and theoretical study of the electronic structure of PtGa 2 , 2001 .

[19]  M. Y. Au-Yang,et al.  Electronic Structure and Optical Properties of Mg 2 Si, Mg 2 Ge, and Mg 2 Sn , 1969 .

[20]  André Vantomme,et al.  Growth mechanism and optical properties of semiconducting Mg 2 Si thin films , 1999 .