Optical band gap of the ordered filled-tetrahedral semiconductor LiMgP

First principles study of thermoelectric properties of Li-based half-Heusler alloys

“…The calculated lattice parameters obtained using PBE-GGA functional and band gaps using TBmBJ potential along with the corresponding available experimental values are listed in Table 1. As can be seen in Table 1, the optimized lattice parameters agree very well with the available experimental lattice parameters for LiMgZ [30,32], LiZnZ [33][34][35] and LiCdZ [14] except for the case of LiCdAs where our calculated value is about 2% larger than the experimental value [36]. Unlike general underestimation of band gaps due to the well known limitation of ground state density functional theory using local or semilocal approximations, our calculated band gaps under TB-mBJ approach are closer to the available experimental values.…”

“…Furthermore, LiMgAs has the largest value for the Seebeck coefficient which is another factor responsible for the large power factor. The remaining three HHs have more or less comparable values for DOS [30]. c Ref.…”

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].…”