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

Pressure effect on the electronic and optical properties of the alkali antimonide semiconductors Cs3Sb, KCs2Sb, CsK2Sb and K3Sb: Ab initio study

“…For K 3 Sb, the valence energy levels decrease with pressure, while the conduction ones increase. This behavior is similar to the one encountered in the III-V compounds [38][39][40][41] and in the ternary ones such as LiZnX [42] and LiMgX [43] where X¼ N, P and As.…”

“…This behavior is similar to the one encountered in III-V [39] and in the A I B II C V compounds [42,43]) except that in these compounds the origins of the peaks in k space remain unchanged. One also notices that there is a shift to higher photon energies in the spectrum of KCs 2 Sb and which can be attributed to the increase of direct band gaps with pressure.…”

Electronic and optical properties of the zinc-blende structured LiZnN under pressure

“…We can observe that the line shapes of ε 1 (ε) and ε 2 (ε) are practically unchanged, while there is a little shift towards the high-energy region when the material is compressed from 0 to 30 GPa, which is consistent with the results in Ref. [2]. Since their origin in K space remains unchanged under pressure, the shifts of these peaks to higher energy are due to the increase of the band gaps.…”

“…The overall band profiles are in good agreement with other theoretical results. [2] Namely, the valence bands are arbitrarily aligned and start from lower energy. In the present work, we take no account of the spin-orbit interaction.…”

“…[21] The electronic and optical properties of the FTC compounds under normal pressure were presented by Kalarasse et al [4,10] The elastic properties have been investigated by Kalarasse and Bennecer [3] and Bouhemadou et al [5] Yet, there are very few reports on the electronic and optical properties of this interesting semiconductor's family under high pressure (to our knowledge), although their promising potential technological applications have been emphasized. Until recently, the pressure effect on the optical properties of the filled tetrahedral semiconductors LiZnX (X=N, P, As) has been reported by Kalarasse et al, [2] who investigated them by using the full-potential linear aug-mented plane wave method (FP-LAPW). They conducted a comparative study among the compounds LiZnX (X=N, P, As) as well as GaX (X=N, P, As).…”