Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/55451
Title: Robust intrinsic ferromagnetism and half semiconductivity in stable two-dimensional single-layer chromium trihalides
Authors: Zhang, WB
Qu, Q
Zhu, P
Lam, CH 
Issue Date: 2015
Publisher: Royal Society of Chemistry
Source: Journal of materials chemistry C, 2015, v. 3, no. 48, p. 12457-12468 How to cite?
Journal: Journal of materials chemistry C 
Abstract: Two-dimensional (2D) intrinsic ferromagnetic (FM) semiconductors are crucial to develop low-dimensional spintronic devices. Using density functional theory, we show that single-layer chromium trihalides (SLCTs) (CrX3, X = F, Cl, Br and I) constitute a series of stable 2D intrinsic FM semiconductors. A free-standing SLCT can be easily exfoliated from the bulk crystal, due to a low cleavage energy and a high in-plane stiffness. Electronic structure calculations using the HSE06 functional indicate that both bulk and single-layer CrX3 are half semiconductors with indirect gaps and their valence and conduction bands are fully spin-polarized in the same spin direction. The energy gaps and absorption edges of CrBr3 and CrI3 are found to be in the visible frequency range, which implies possible opto-electronic applications. Furthermore, SLCTs are found to possess a large magnetic moment of 3 μB per formula unit and a sizable magnetic anisotropy energy. The magnetic exchange constants of SLCTs are then extracted using the Heisenberg spin Hamiltonian and the microscopic origins of the various exchange interactions are analyzed. A competition between a near 90° FM superexchange and a direct antiferromagnetic (AFM) exchange results in a FM nearest-neighbour exchange interaction. The next and third nearest-neighbour exchange interactions are found to be FM and AFM, respectively, and this can be understood by the angle-dependent extended Cr-X-X-Cr superexchange interaction. Moreover, the Curie temperatures of SLCTs are also predicted using Monte Carlo simulations and the values can be further increased by applying a biaxial tensile strain. The unique combination of robust intrinsic ferromagnetism, half semiconductivity and large magnetic anisotropy energies renders the SLCTs as promising candidates for next-generation semiconductor spintronic applications.
URI: http://hdl.handle.net/10397/55451
ISSN: 2050-7526
EISSN: 2050-7534
DOI: 10.1039/c5tc02840j
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