Weihrich, Richard and Kurowski, Daniel and Stueckl, Andrea C. and Matar, Samir F. and Rau, Franz and Bernert, Thomas (2004) On the ordering in new low gap semiconductors: PtSnS, PtSnSe, PtSnTe. Experimental and DFT studies. JOURNAL OF SOLID STATE CHEMISTRY, 177 (7). pp. 2591-2599. ISSN 0022-4596,
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The crystallographic and electronic structures of PtSnS, PtSnSe and PtSnTe were investigated by X-ray structure analysis and density functional theory (DFT) calculations. Conductivity measurements and diffraction patterns show semiconducting ordered pyrite type related compounds containing SnX (X = S, Se, Te) entities. A scheme is presented to model ordered variants according to the relative orientation of the XY dumbbells. It represents the ullmannite, the cobaltite and a new rhombohedral structure type. The scheme allows for a systematic investigation of ordering preferences from first principles. According to the total electronic energy PtSnTe and PtSnSe prefer the cobaltite, PtSnS the rhombohedral structure type. The structural and electronic properties agree with experimental results. The three compounds are predicted to be narrow gap indirect semiconductors from conductivity measurements and band structure calculations. (C) 2004 Elsevier Inc. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TOTAL-ENERGY CALCULATIONS; COBALTITE STRUCTURE; CRYSTAL-STRUCTURE; PTGESE; SYSTEMS; TRENDS; SE; TE; platinum chalcogenide semiconductors; pyrite structure; ordering variants; electronic structure |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Arbeitskreis Dr. Richard Weihrich |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 12 Jul 2021 08:50 |
| Last Modified: | 12 Jul 2021 08:50 |
| URI: | https://pred.uni-regensburg.de/id/eprint/37506 |
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