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Issue 44, 2017
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First-principles study on intrinsic defects of SnSe

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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 (DFT) calculations. The results indicate that, due to a relatively low formation energy as well as a desirable ultra-shallow transition energy level, VSn can act as an effective source for p-type conduction under both Sn- and Se-rich conditions, which implies that SnSe is a native p-type semiconductor. On the other hand, a native n-type conduction is unlikely to be realized due to the absence of effective intrinsic sources. In addition, all the three types of intrinsic defects are not capable of inducing magnetism.

Graphical abstract: First-principles study on intrinsic defects of SnSe

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Publication details

The article was received on 22 Mar 2017, accepted on 12 May 2017 and first published on 24 May 2017


Article type: Paper
DOI: 10.1039/C7RA03367B
Citation: RSC Adv., 2017,7, 27612-27618
  • Open access: Creative Commons BY license
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    First-principles study on intrinsic defects of SnSe

    Y. Huang, C. Wang, X. Chen, D. Zhou, J. Du, S. Wang and L. Ning, RSC Adv., 2017, 7, 27612
    DOI: 10.1039/C7RA03367B

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