Abstract
The refined synthesis and optimized crystal growth of high quality Pb2P2Se6 single crystals are reported. Improved experimental procedures were implemented to reduce the oxygen contamination and improve the stoichiometry of the single crystal samples. The impact of oxygen contamination and the nature of the stoichiometry deviation in the Pb2P2Se6 system were studied by first-principles density functional theory (DFT) electronic structure calculations as well as experimental methods. The DFT calculations indicated that the presence of interstitial oxygen atoms (Oint) leads to the formation of a deep level located near the middle of the gap, as well as a shallow acceptor level near the valence band maximum. In addition, total energy calculations of the heat of formation of Pb2P2Se6 suggest that the region of thermodynamic stability is sufficiently wide. By refining the preparative procedures, high quality Pb2P2Se6 single crystal samples were reproducibly obtained. These Pb2P2Se6 single crystals exhibited ex...
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