Abstract
The optical band gap (Eg) of the ordered filled-tetrahedral semiconductor LiMgP [viewed as a hypothetical zinc-blende (MgP)− lattice partially filled with He-like Li+ interstitials] was studied. X-ray diffraction studies of LiMgP show the antifluorite structure (space group F4̄3m) with the ordered arrangement between Li and Mg rather than the disordered structure reported previously. The band-gap of LiMgP is found to be direct, with a forbidden gap of 2.43eV at room temperature as LiZnP predicted theoretically by an “interstitial insertion rule”. As a result of the replacement of Zn by the light element Mg, the band-gap of LiMgP is larger than that of LiZnP (Eg∼2.04eV).
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