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Chin. Phys. B, 2020, Vol. 29(2): 023102    DOI: 10.1088/1674-1056/ab610b

HfN2 monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility

Yuan Sun(孙源)1, Bin Xu(徐斌)2, Lin Yi(易林)3
1 School of Physics and Engineering, Zhengzhou University, Zhengzhou 450052, China;
2 School of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou 450011, China;
3 Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China
Abstract  Searching for two-dimensional (2D) stable materials with direct band gap and high carrier mobility has attracted great attention for their electronic device applications. Using the first principles calculations and particle swarm optimization (PSO) method, we predict a new 2D stable material (HfN2 monolayer) with the global minimum of 2D space. The HfN2 monolayer possesses direct band gap (~1.46 eV) and it is predicted to have high carrier mobilities (~103 cm2·V-1·s-1) from deformation potential theory. The direct band gap can be well maintained and flexibly modulated by applying an easily external strain under the strain conditions. In addition, the newly predicted HfN2 monolayer possesses good thermal, dynamical, and mechanical stabilities, which are verified by ab initio molecular dynamics simulations, phonon dispersion and elastic constants. These results demonstrate that HfN2 monolayer is a promising candidate in future microelectronic devices.
Keywords:  HfN2 monolayer      first principles      electronic structure      carrier mobility  
Received:  05 November 2019      Revised:  08 December 2019      Published:  05 February 2020
PACS:  31.15.A- (Ab initio calculations)  
  73.20.At (Surface states, band structure, electron density of states) (Semiconductors)  
Fund: Project supported by the National Natural Science Foundation (Grant No. U1404108), the Innovative Talents of Universities in Henan Province of China (Grant No. 17HASTIT013), the Basic and Frontier Technology Research Program of Henan Province of China (Grant No. 162300410056), and the Key Scientific Research Projects of Higher Institutions in Henan Province of China (Grant No. 19A140018).
Corresponding Authors:  Yuan Sun, Bin Xu     E-mail:;

Cite this article: 

Yuan Sun(孙源), Bin Xu(徐斌), Lin Yi(易林) HfN2 monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility 2020 Chin. Phys. B 29 023102

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