New ferromagnetic and biocompatible Nb3X8 two-dimensional semiconducting materials with
considerable visible and infrared light absorption
X.P. Chen, J.K. Jiang, C. J. Tan, Q. Yang, K. Zheng, H.Y. Ye, and Y.Y. Zhang
1
Key Laboratory of Optoelectronic Technology & Systems, Education Ministry of China, Chongqing University and
College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China
Email:[email protected], web site: http://www.researcherid.com/rid/K-2955-2016
Ferromagnetic character and biocompatible properties have become key factors for developing nextgeneration spintronic devices and biomedical applications. Unluckily, the Mn-containing two-dimensional
(2D) materials are not biocompatible though it has been extensively studied, and Cr-containing 2D materials
are not environmental friendly, although those monolayers are ferromagnetic. [1,2] Here, we systematically
investigate a new kind of 2D ferromagnetic monolayers Nb3X8 (X = Cl, Br or I) by means of first principles
calculations together with mean field approximation ground on the classical Heisenberg model. The small
cleavage energy and high in-plane stiffness have been calculated to evaluate the feasibility of exfoliating the
monolayers from their layered bulk phase. Spin-polarized calculations together with self-consistently
determined Hubbard U were utilized to assess strong correlation energy, which demonstrate that Nb 3X8
monolayers are ferromagnetism. The calculated Curie temperatures for Nb3Cl8, Nb3Br8 and Nb3I8 are 31, 56
and 87 K, respectively, which may be increased by external strain, electron or hole doping. Moreover, the
Nb3X8 2D materials exhibit strong visible and infrared light absorption. The Nb3X8 2D materials have great
potential for next-generation biocompatible spintronic and optoelectronic devices applications. [1]
Figure 1 shows the optimized geometries of Nb3X8 monolayers sheets. In Nb3X8 (X = CI, Br or I)
monolayers, the Nb atoms sheet is sandwiched between X atoms sheets. In the sheet of Nb atom, a triangular
Nb clusters are formed by the Nb atoms, so that every Nb atom is in a distorted octahedral environment. [3]
Fig1. Top and side views of the optimized geometric structures of Nb 3X8 monolayers.
1. J.K. Jiang, Q.H. Liang, R.S. Meng, X. Sun, Q. Yang, C.J. Tan, X.P. Chen, Ferromagnetic and
biocompatible Nb3X8 layer with considerable visiable and infrared light adsorption, Nanoscale, 2016,
DOI: 10.1039/C6NR07231C.
2. K. Novoselov, A. K. Geim, S. Morozov, D. Jiang, M. Katsnelson, I. Grigorieva, S. Dubonos and A.
Firsov, Nature, 2005, 438, 197-200.
S.N. Magonov, P. Zonnchen, H. Rotter, H.J. Cantow, G. Thiele, J. Ren and M.H. Whangbo, Journal of the
American Chemical Society, 1993, 115, 2495-2503.
Presentation Method (Poster/ Invited Oral 15/20/25/30minutes): Invited speaker