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

doi:10.1088/1674-1056/ab610b

中国物理B ›› 2020, Vol. 29 ›› Issue (2): 23102-023102.doi: 10.1088/1674-1056/ab610b

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

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

Yuan Sun(孙源), Bin Xu(徐斌), Lin Yi(易林)

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

收稿日期:2019-11-05 修回日期:2019-12-08 出版日期:2020-02-05 发布日期:2020-02-05
通讯作者: Yuan Sun, Bin Xu E-mail:yuansun44@163.com;hnsqxb@163.com
基金资助:
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).

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

Received:2019-11-05 Revised:2019-12-08 Online:2020-02-05 Published:2020-02-05
Contact: Yuan Sun, Bin Xu E-mail:yuansun44@163.com;hnsqxb@163.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: HfN₂ monolayer, first principles, electronic structure, carrier mobility

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.

Key words: HfN₂ monolayer, first principles, electronic structure, carrier mobility

中图分类号: (Ab initio calculations)

31.15.A-

73.20.At (Surface states, band structure, electron density of states) 68.55.ag (Semiconductors)

孙源, 徐斌, 易林. HfN₂ monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility[J]. 中国物理B, 2020, 29(2): 23102-023102.

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[J]. Chin. Phys. B, 2020, 29(2): 23102-023102.

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

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

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