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

doi:10.1088/1674-1056/ab610b

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
Accepted manuscript online:

PACS:	31.15.A-	(Ab initio calculations)
	73.20.At	(Surface states, band structure, electron density of states)
	68.55.ag	(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: yuansun44@163.com;hnsqxb@163.com

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

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