کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1591094 | 1515559 | 2016 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Extended homologous series of Sn-O layered systems: A first-principles study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., 2008 [27]), we here predict the existence of several new compounds with an O concentration between 50% (SnO) and 67% (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the Sn-Sn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 243, October 2016, Pages 36-43
Journal: Solid State Communications - Volume 243, October 2016, Pages 36-43
نویسندگان
Kirsten Govaerts, Bart Partoens, Dirk Lamoen,