Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN2 sheets

Abstract

Recently, many efforts have been devoted to the study of 2D van der Waals (vdW) heterostructures because of their potential applications in new functional electronic and optoelectronic devices. Here, we propose a vdW heterostructure composed of the recently identified semiconducting penta-graphene (PG) and metallic penta-BN 2 (P-BN 2) monolayers. State-of-the-art theoretical calculations reveal that the intrinsic electronic properties of PG and P-BN 2 are well preserved in the heterostructure, an n-type Schottky barrier forms at the vertical interface between the two layers, and a negative band bending occurs at the lateral interface of the heterostructure and the PG monolayer. In addition, strain can be used to effectively tune the Schottky barrier. Both the Schottky barriers of electron and hole increase with stretching and decrease with compressing. More interestingly, the Schottky contact can be tuned from n-type to p-type when the interlayer distance between PG and P-BN 2 in the heterostructure is changed, showing a flexible controllability in device applications.

Density Functional Theory Study of B, N, and Si Doped Penta-Graphene as the Potential Gas Sensors for NH3 Detection

“…The optimized lattice constant of PG with P-421M symmetry is 3.63 Å, and the calculated band gap is 2.43 eV (Figure 1c), both of which match well with previous reported results [35]. There are two types of carbon atoms, i.e., the sp 2 hybridized carbon atom (C1 site) and sp 3 hybridized carbon atom (C2 site), as shown in Figure 1a.…”

Structural stability of single-layer PdSe2 with pentagonal puckered morphology and its nanotubes

“…Though some unstable materials can be stabilized by a suitable substrate, this is not the case for penta-graphene because of the large internal stress. 16 While theoretical calculations have already highlighted its instability, dozens of authors and journals continue to report (see, for example [34][35][36] and many others) promising, unique or rather fantastic properties of many penta-structures consisting of other elements misleading key researches for years.…”

Penta-BCN: A New Ternary Pentagonal Monolayer with Intrinsic Piezoelectricity

“…For example, an Ohmic contact between pentagraphene and graphene can be achieved by applying an electric field or doping the graphene sheet with N atoms . A Schottky contact built by vertically stacking pentagraphene and penta-BN 2 can be tuned from n -type to p -type when the interlayer distance is changed . Pentagraphene and penta-BN 2 have been found to be promising anode materials for Li-ion batteries. , …”

“…17 A Schottky contact built by vertically stacking pentagraphene and penta-BN 2 can be tuned from n-type to p-type when the interlayer distance is changed. 18 Pentagraphene and penta-BN 2 have been found to be promising anode materials for Li-ion batteries. 11,19 However, the design of nonmetal-element-based pentagonal 2D structures so far is limited to binary systems.…”