Hydrogenated boron phosphide with the excellent tunability of electronic properties and Current-Voltage responses

Tan, Chunjian1,2; Zhou, Quan4; Liu, Xu1,2; Zhang, Guoqi1; Ye, Huaiyu2,4; Wu, Qibao3

2022-01-15

10.1016/j.apsusc.2021.151196

APPLIED SURFACE SCIENCE   影响因子和分区

0169-4332

1873-5584

Combining the first principles calculations and the non-equilibrium Green's function formalisms, we decipher the structural, electronic, and transport properties of boron phosphide (BP) with hydrogenation. Hydrogenated BP monolayer is an indirect semiconductor with a wide-bandgap of 3.76 eV that is favorable in power devices. We find that the electronic properties are dependent of the stacking orders and the binding strength of the AA-, AB-, and AE-stacked patterns are strongest in the investigated configurations. Under the external E-field, the bandgaps of hydrogenated BP bilayer show a quasi-parabolic function and a feature of the semiconductor-metallic tran-sition. Besides, when we apply a tensile strain on hydrogenated BP bilayer, its bandgap linearly decreases with the increasing of the strain strength along the zigzag and armchair directions. The strain energies further confirm that hydrogenated BP has an excellent characteristic of elastic deformation, being independent of the stacking orders and strain orientation. The transport calculations exhibit various responses to the different two-probe configurations, which indicates that hydrogenated BP possesses the feature of transmission anisotropy. Owing to the nontrivial tunability and transport feature, the hydrogenated BP materials may have tremendous prospects to be applied in micro-/nano-devices with high consumption.

First principles calculations NEGF Hydrogenation Boron phosphide External stimulus Transport feature

SCI ; EI

英语

通讯

National Key R&D Program of China[2018YFE0204600] ; Key-Area Research and Development Program of GuangDong Province[2019B010131001] ; Shenzhen Science and Technology Plan Project[GJHZ20180929154602092] ; Shenzhen Fundamental Research Program[JCYJ20200109140822796]

Chemistry ; Materials Science ; Physics

Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter

WOS:000718387700001

ELSEVIER

20220311459446

Calculations ; Electronic properties ; Energy gap ; Hydrogenation ; Semiconductor devices ; Tensile strain ; Wide band gap semiconductors

Semiconducting Materials:712.1 ; Semiconductor Devices and Integrated Circuits:714.2 ; Chemical Reactions:802.2 ; Mathematics:921 ; Mechanics:931.1

MATERIALS SCIENCE

Web of Science

1.Delft Univ Technol, Elect Components Technol & Mat, NL-2628 CD Delft, Netherlands
2.Southern Univ Sci & Technol, Engn Res Ctr Integrated Circuits Next Generat Com, Sch Microelect, Minist Educ, Shenzhen 518055, Peoples R China
3.Shenzhen Inst Informat Technol, Sch Intelligent Mfg & Equipment, Shenzhen 518172, Peoples R China
4.Chongqing Univ, Univ & Coll Optoelect Engn, Chongqing 400044, Peoples R China

Tan, Chunjian,Zhou, Quan,Liu, Xu,et al. Hydrogenated boron phosphide with the excellent tunability of electronic properties and Current-Voltage responses[J]. APPLIED SURFACE SCIENCE,2022,572.

Tan, Chunjian,Zhou, Quan,Liu, Xu,Zhang, Guoqi,Ye, Huaiyu,&Wu, Qibao.(2022).Hydrogenated boron phosphide with the excellent tunability of electronic properties and Current-Voltage responses.APPLIED SURFACE SCIENCE,572.

Tan, Chunjian,et al."Hydrogenated boron phosphide with the excellent tunability of electronic properties and Current-Voltage responses".APPLIED SURFACE SCIENCE 572(2022).