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Computational Design of One‐Dimensional Ferromagnetic Semiconductors in Transition Metal Embedded Stannaspherene Nanowires
Author(s) -
Li Xingxing,
Yang Jinlong
Publication year - 2019
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201900166
Subject(s) - ferromagnetism , semiconductor , condensed matter physics , spintronics , nanowire , magnetic semiconductor , chemistry , band gap , direct and indirect band gaps , valence (chemistry) , anisotropy , transition metal , optoelectronics , materials science , physics , optics , biochemistry , organic chemistry , catalysis
Summary of main observation and conclusion Developing low dimensional semiconductors with moderate band gaps, intrinsic ferromagnetism and large magnetic anisotropy energies (MAEs) is very desirable for high‐speed nano‐spintronic devices, which, however, still remains a big challenge. Here, via first principles calculations, a potential route to realize such materials is proposed based on a new class of one‐dimensional transition metal (TM) embedded stannaspherene (Sn 12 2– ) nanowires [TM 2 (Sn 12 )] ∞ (TM = Ti‐Ni). Three semiconductors with robust ferromagnetism are achieved with TM = V, Cr and Fe, which all exhibit direct or quasi‐direct band gaps around 1.0 eV, rendering their great potentials for visible light optoelectronic applications. Interestingly, [Cr 2 (Sn 12 )] ∞ and [Fe 2 (Sn 12 )] ∞ are both identified as bipolar magnetic semiconductors (BMS) with valence and conduction band edges spin polarized in the opposite directions, which are promising for realizing switch of carriers’ spin orientation by electrical gating, while [V 2 (Sn 12 )] ∞ exhibits a half semiconductor (HSC) property with valence and conduction band edges spin polarized in the same direction and can be used for spin‐polarized carriers generation. Moreover, sizable MAEs are discovered in these nanowires, which are at least two orders of magnitude larger than those of Fe, Co and Ni bulks and also significantly larger than current ferromagnetic semiconductors.