Role of Intrinsic Points Defects on the Electronic Structure of Metal-Insulator Transition h -FeS.

Autor:	Irham MA; Electronic Material Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia., Muttaqien F; Instrumentation and Computational Physics Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia.; Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia.; Research Center for Nanoscience and Nanotechnology (RCNN), Institut Teknologi Bandung, Jl. Ganesha 10 Bandung 40132, Indonesia., Bisri SZ; RIKEN Center for Emergent Matter Science, 2-1 Hirosawa, Wako, Saitama 351-0198, Japan., Iskandar F; Electronic Material Physics Research Group, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132, Indonesia.; Research Center for Nanoscience and Nanotechnology (RCNN), Institut Teknologi Bandung, Jl. Ganesha 10 Bandung 40132, Indonesia.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry letters [J Phys Chem Lett] 2021 Nov 11; Vol. 12 (44), pp. 10777-10782. Date of Electronic Publication: 2021 Nov 01.
DOI:	10.1021/acs.jpclett.1c02360
Abstrakt:	Hexagonal iron sulfide (h-FeS) offers huge potential in the development of metal-insulator transition devices. A stoichiometric h-FeS is hard to obtain from its natural iron deficiency. The effect of this iron deficiency on the electronic properties is still obscure. Here, we performed a charged point defect calculation in h-FeS. We found that the most favorable point defect in h-FeS can be tuned with a proper synthesis environment. The single iron vacancy could induce a midgap state with 0.05 eV energy gap, which explains the h-FeS low experimental band gap value. Furthermore, a semiconductor-to-metal transition is observed in h-FeS with higher iron vacancy concentration showing better conductivity from the excess charges. We also observe that iron vacancies will induce a magnetic moment on the antiferromagnetic h-FeS. The findings that the induced MIT behavior and magnetic moment can be tuned by defect concentration may benefit the development of spintronics devices.
Databáze:	MEDLINE
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