Theoretical Study of Intrinsic and Extrinsic Point Defects and Their Effects on Thermoelectric Properties of Cu2SnSe3.
Sign Up to like & getrecommendations! Published in 2023 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c03292
Abstract: Current understanding of the intrinsic point defects and potential extrinsic dopants in p-type Cu2SnSe3 is limited, which hinders further improvement of its thermoelectric performance. Here, we show that the dominant intrinsic defects in Cu2SnSe3 are… read more here.
Keywords: intrinsic extrinsic; theoretical study; point defects; point ... See more keywords
First-Principles Study of Intrinsic Defects in Ammonia Borane
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DOI: 10.1021/acs.jpcc.7b07273
Abstract: Solid ammonia borane is a promising hydrogen storage material but suffers from a slow and ill-controlled dehydrogenation process. We studied intrinsic point defects that might play a role for hydrogen release by means of first-principles… read more here.
Keywords: principles study; borane; intrinsic defects; ammonia borane ... See more keywords
First-principles study on intrinsic defects of SnSe
Sign Up to like & getrecommendations! Published in 2017 at "RSC Advances"
DOI: 10.1039/c7ra03367b
Abstract: The formation energies and electronic properties of intrinsic defects of SnSe, including two vacancies (VSn and VSe), two interstitials (Sni and Sei) and two antisites (SnSe and SeSn), are investigated by using density functional theory… read more here.
Keywords: principles study; intrinsic defects; study intrinsic; type ... See more keywords