title: A graphene-like Mg3N2monolayer: high stability, desirable direct band gap and promising carrier mobility.
abstract: Based on density functional calculations and a global particle-swarm optimization method, a novel Mg3N2monolayer (g-Mg3N2) with a hexagonal lattice was firstly predicted, displaying an intrinsic direct band gap of 1.86 eV, close to that (1.90 eV) of a MoS2monolayer. In the infinite planar geometry, each N atom adopts sp2hybridization with three Mg atoms and each Mg atom as a 2-fold coordinated "bridge" enables the stable bonding with two N atoms. Such a g-Mg3N2sheet is not only dynamically stable, but also can withstand temperatures up to 2000 K. Importantly, the intrinsic acoustic-phonon-limited carrier mobility of the g-Mg3N2sheet can reach ∼103cm2V-1s-1for electrons and ∼433 cm2V-1s-1for holes under ambient conditions, higher than that (60-200 cm2V-1s-1) of MoS2and comparable to that (∼103cm2V-1s-1) of few-layer phosphorene. In particular, the derivative nanotubes have direct band gaps, independent of chirality and radius. The versatility of g-Mg3N2and its derivatives is expected to possess a broad range of applications in FET devices.
authors: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China. liming_wu@fjirsm.ac.cn and University of Chinese Academy of Sciences, Beijing 100039, People's Republic of China.
authors: Peng-Fei
authors: http://orcid.org/0000-0002-9170-5238
authors: PF
authors: Liu
authors: Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany. liujiang86@gmail.com.
authors: Liujiang
authors: L
authors: Zhou
authors: Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany. liujiang86@gmail.com.
authors: Thomas
authors: T
authors: Frauenheim
authors: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China. liming_wu@fjirsm.ac.cn.
authors: Li-Ming
authors: LM
authors: Wu