Van der Waals heterostructure of phosphorene and hexagonal boron nitride： First-principles modeling

We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals int...

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Bibliographic Details
Published inChinese physics B Vol. 25; no. 3; pp. 342 - 346
Main Author 张鹏 王静 段香梅
Format Journal Article
LanguageEnglish
Published 01.03.2016
Subjects
Boron nitride
Density
Devices
Electronic properties
Heterostructures
Mathematical models
Modelling
Nanocomposites
六方氮化硼
密度泛函计算
建模
异质结构
弱相互作用
第一原理
纳米复合材料
范德瓦尔斯
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/25/3/037302

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Summary:We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.
Bibliography:density functional theory, hexagonal boron nitride, nanocomposite, phosphorene
11-5639/O4
We have studied the structural and electronic properties of a hybrid hexagonal boron nitride with phosphorene nanocomposite using ab initio density functional calculations. It is found that the interaction between the hexagonal boron nitride and phosphorene is dominated by the weak van der Waals interaction, with their own intrinsic electronic properties preserved. Furthermore, the band gap of the nanocomposite is dependent on the interfacial distance. Our results could shed light on the design of new devices based on van der Waals heterostructure.
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ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/25/3/037302