Optical properties of the filled tetrahedral semiconductors LiMgX (X = N, P and As)

Abstract

First principles calculations, by means of the full-potential linearized augmented plane wave method within the local density approximation, were carried out for the electronic and optical properties of the filled tetrahedral compounds LiMgN, LiMgP and LiMgAs. The bandgap trend in the ternaries is found to be similar to the one encountered in the zinc-blende AlX. The assignment of the structures in the optical spectra and band structure transitions are investigated in detail. The predicted values of the dielectric constants for LiMgN, LiMgP and LiMgAs are close to those of the binary compounds AlN, AlP and AlAs.

Systematical, experimental investigations on LiMgZ (Z = P, As, Sb) wide band gap semiconductors

“…The plots as indirect semiconductors (not presented) contain linear parts only in a small photon energy range. This leads to the conclusion that the converted absorption data obeys the relation of directness, which is in accord with previous reports [8][9][10]. …”

“…The lattice constants of LiMgZ (Z= P, As, Sb) increase from LiMgP to LiMgSb as expected with the increase of the radii of the corresponding pnictides. The lattice parameters are in good agreement with previously reported ones ( [6][7][8][9][10]). …”

“…This contribution focus on the ternary semiconducting compounds LiMgZ (Z = P, As, Sb). The band gaps have been predicted theoretically [5] to be direct with a band gap of 2.43 eV for LiMgP [6][7][8], 2.31 eV for LiMgAs [9,10] and 2.0 eV for LiMgSb [11].…”

Pressure effect on the optical properties of the filled tetrahedral semiconductors LiZnX

“…The LDA underestimates the band gaps, but it reproduces the experimental trend quite well [16,26]. The pressure derivatives and deformation potentials are given reasonably well within this approximation [35].…”

Electronic, elastic and dynamic properties of the filled tetrahedral semiconductor LiMgN under pressures

“…Despite much work on the structural and electronic properties of LiMgN [1][2][3][9][10][11][12][13], the majority of these work were performed using LDA or general gradient approximation (GGA). Therefore, the band gap values were always underestimated.…”