Stability and electronic properties of Sn3P4

Abstract

We present a first-principles pseudopotential study on the stability and electronic properties of Sn3P4. Similar to other group-IV phosphides with stoichiometry 3:4, the pseudocubic-Sn3P4 was found energetically stable among the fourteen structures considered. It was also found that the high-pressure phases and the defect-NaCl phases of Sn 3P4 have metallic characteristics, while other structures show semiconducting properties within GGA. Therefore, if bulk crystalline Sn3P4 can be synthesized under ambient pressure, our calculations predict that it is a semiconductor with a sizable indirect energy gap. However, phase transition from the pseudocubic phase to the CaMn 2O4 and CaTi2O4-type structures are possible at pressure of about 11.7 and 12.8 GPa, respectively. High-pressure phases which may also be grown on appropriate substrate are likely to be metallic.