2D Violet phosphorene with highly anisotropic mobility and its vdW heterojunction design for device applications

• Published in: Physical chemistry chemical physics : PCCP 2022-02, Vol.24 (5), p.3379-3385
• Main Authors: Xu, Yuehua, Long, Qianqian, Li, Dongze, Li, Pengfei
• Format: Article
• Language: English
• Subjects: Allotropy; Carrier mobility; Contact resistance; Crystal structure; Density functional theory; Electric contacts; Electric field strength; Electronic devices; Graphene; Heterojunctions; Hole mobility; Monolayers; P-type semiconductors; Phosphorene; Phosphorus; Thermal stability; Two dimensional materials
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/d1cp04810d

Recently, the crystal structure of violet phosphorus and its monolayer violet phosphorene (VP) have been reconfirmed experimentally, and they were verified to be more thermally stable than their allotrope, black phosphorus. Here, we calculated the carrier mobility of monolayer VP using density functional theory. It is found that the carrier mobility is highly anisotropic and the hole mobility reaches 9.86 × 10 3 cm 2 V −1 s −1 in the a -direction, endowing the potential application of VP in p-type semiconductor channel materials. Moreover, the Schottky barrier of the graphene/VP heterojunction turns into an ohmic contact when the electric field strength is >2 V nm −1 . Therefore, VP and graphene/VP heterojunctions have potential prospects in electronic devices. A 2D violet phosphorene monolayer with high anisotropic carrier mobility and a graphene/violet phosphorene vdW heterojunction with tailoring of the Schottky/ohmic contact.