Structural engineering brings new electronic properties to Janus ZrSSe and HfSSe monolayers

Abstract

Interfacing effects within emergent two-dimensional (2D) materials are of fundamental interest and at the center of the applications in nanoelectronics. Thus, out-of-plane and in-plane heterostructures as well as the electronic...

A graphene/Janus B2P6 heterostructure with a controllable Schottky barrier via interlayer distance and electric field

“…It can be seen in Table 1 that the interlayer distances in the GR/B 2 P 6 (001) heterostructure in the equilibrium state estimated by PBE-TS and PW91-OBS are 3.44 Å and 3.46 Å, and those of the GR/ B 2 P 6 (00% 1) heterostructure are 3.48 and 3.50 Å, slightly larger than the results of Blue P/MoS 2 and Ca 2 N/MoS 2 vdW heterostructures. 47,48 Thus, the highly consistent interlayer distance values of GR/B 2 P 6 (001) and GR/B 2 P 6 (00% 1) heterostructures in the equilibrium state suggest the robustness of our findings.…”

A strategy for boosting photovoltaic performance based on a two-dimensional ZrSSe/HfSSe van der Waals heterostructure

“…Structure and electronic properties of the ZrSSe/HfSSe vdWH Monolayer homologous compound Zr(Hf)SSe exhibits a hexagonal lattice structure with the Zr(Hf) layer being sandwiched between S and Se. 22,41 In view of the same main group elements…”

“…Monolayer homologous compound Zr(Hf)SSe exhibits a hexagonal lattice structure with the Zr(Hf) layer being sandwiched between S and Se. 22,41 In view of the same main group elements and similar crystal structures of these two adjacent monolayers, a ZrSSe/HfSSe heterostructure is constructed delicately based on interlayer stacking. As shown in Fig.…”

“…For instance, the monolayer Janus TMDCs MXY (M = Mo(W), Zr(Hf); X a Y = S, Se, Te), which can be obtained by replacing one of the S(Se, Te) atom layers in monolayer MX(Y) 2 , have been synthesized successfully through chemical vapor deposition (CVD) in experiments. [22][23][24][25][26] Interestingly, more photo-excited carriers tend to be separated than recombination due to the out-of-plane polarization induced by disrupted lattice inversion and mirror symmetry, which eventually improves and enriches their actual performances in photovoltaic related devices, correspondingly. 22,26 More strikingly, the performances of these single 2D crystals in photovoltaics can be further improved by constructing them into heterostructures.…”

“…[22][23][24][25][26] Interestingly, more photo-excited carriers tend to be separated than recombination due to the out-of-plane polarization induced by disrupted lattice inversion and mirror symmetry, which eventually improves and enriches their actual performances in photovoltaic related devices, correspondingly. 22,26 More strikingly, the performances of these single 2D crystals in photovoltaics can be further improved by constructing them into heterostructures. 27,28 Due to the interfacial charge accumulation and interlayer charge transfer, novel advantages can be induced in vdW heterostructures compared to their isolated components, 29 especially due to their different band alignments, which may directly dominate their applicability in different fields.…”