SnC/PtS2 heterostructure: A promising direct Z-scheme photocatalyst with tunable electronic optical properties and high solar-to-hydrogen efficiency

Recently, direct Z-scheme heterostructures have attracted much attention because of their outstanding electronic properties and excellent photocatalytic performance. In this article, the electronic, optical and photocatalytic properties of SnC/PtSe2 heterojunction are systematically explored via first-principles calculations. Evidence suggests that a Type-Ⅱ band alignment as well as an indirect bandgap of 1.35 eV can be observed in the SnC/PtSe2 heterojunction. The combined influence of the built-in electric field from SnC to PtSe2 and the band bending causes a Z-scheme carrier migration mechanism. At biaxial strains of −3%–5%, the band edge positions of the heterojunction are able to cross the redox potential of water. The light absorption coefficient of 4.21 × 105 cm−1 and the energy conversion efficiency of 42.32% demonstrate that the photon energy can be utilized by the heterostructure efficiently. Furthermore, the absorption coefficient in the visible range can be significantly increased under tensile strain. Hence, there are reasons to believe that SnC/PtSe2 heterostructure has tremendous potential for application in the field of photocatalytic water decomposition. 

Theoretical design of direct Z-scheme SnC/PtSe2 heterostructure with enhanced photocatalytic performance and tunable optoelectronic properties

van der Waals heterostructure (vdWH) is an attractive technique to enhance the behavior of two-dimensional materials for designing viable products for electronic, spintronics and clean energy source application. Inspired by the recent synthesized of CrSSe monolayer, we have calculated the structural, electronic, Rashba parameters and photocatalytic properties of MoS2-CrXY (X≠YS, Se, Te) vdWH by using density functional theory calculation. Two different model of MoS2-CrXY (X≠YS, Se, Te) vdWH are presented due to the alternative order of chalcogen atom attached to MoS2 layer. Phonon band structure, thermal stability and binding energies confirms, the most favorable stacking configuration is dynamically, thermal and energetically feasible. Indirect type-I (MoS2-CrXY (X≠YS, Se)) and type-II (MoS2–CrSeTe) band alignment are observed in understudy vdWH. Large Rashba spin splitting is observed in model 2. Electrostatic potential and Bader charge analysis show charges are transferred from MoS2 layer to CrXY layer, while the potential drop separate charge carrier (holes and electrons) at the interface. Work function and charge density difference are also calculated and presented. A red shift is observed in the position of excitonic peaks from model 1 to model 2. In last we investigated the performance of these vdWH for photocatalytic water splitting at pH = 0. Our results shows that MoS2-CrXY (X≠YS, Se, Te) vdWH may be promising for future nanoelectronics, spintronics and photocatalytic water splitting. 

Computation insights of MoS2-CrXY (X≠Y S, Se, Te) van der waals heterostructure for Spintronic and photocatalytic water Splitting applications

Novel Janus 2D structures of XMoY (X, Y = O, S, Se, Te) composition for solar hydrogen production

Monolayer (ML) PtSe2 is a two-dimensional (2D) semiconductor with a modest band gap and high carrier mobility, and it is a promising 2D material for electronic devices. Finding suitable metal electrodes is a key factor in fabricating high-performance PtSe2 field effect transistors (FETs). In this study, a series of 2D metals, transition metal dichalcogenides (NbSe2, TaS2), borophene, and MXenes (V2C(OH)2, V2CF2, Nb2C(OH)2, Nb2CF2, Nb2CO2, Hf2C(OH)2, Hf2CF2) were used as electrodes for FET fabrication. The interfacial electronic properties of electrodes and PtSe2 were studied in both the vertical and lateral directions using the ab initio method. In the vertical direction, PtSe2 formed ohmic contacts with most of the 2D metals except for Nb2CF2 and Hf2CF2. Specifically, in the cases of Nb2CF2 and Hf2CF2, p- and n-type Schottky contacts were formed with Schottky barrier heights (SBHs) of 0.48 eV and 0.02 eV, respectively. In the lateral direction, PtSe2 with contacting Hf2CF2 and V2C(OH)2 electrodes formed n-type Schottky contacts with SBHs of 0.14 eV and 0.09 eV, respectively. In the cases of TaS2 and Nb2CF2 electrodes, p-type Schottky contacts with SBHs of 0.35 eV and 0.29 eV, respectively, were formed. Moreover, n-type ohmic contacts were observed when Hf2C(OH)2 and Nb2C(OH)2 electrodes were applied, and p-type ohmic contacts were formed when borophene, NbSe2, Nb2CO2, and V2CF2 electrodes were used. This work reports a systematic investigation of ML PtSe2-2D metal interfaces and serves as a practical guide for selecting electrode materials for PtSe2 FETs.

Interfacial electronic properties between PtSe2 and 2D metal electrodes: a first-principles simulation.

Two dimensional Janus SGaInSe(SeGaInS)/PtSe2 van der Waals heterostructures for optoelectronic and photocatalytic water splitting applications

Efficient Electrocatalysts of Single Metal Atom Supported on Defective Graphene for Oxygen Reduction Reaction (ORR): a First Principles Study

Computational Comparative Analysis of (Ag, In)-Doped LaAlO3 for Optoelectronic Application: A First-Principles Study

First-principles calculations to investigate structural, electronic and optical properties of In-doped aluminium antimonide alloy for optoelectronic applications

First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applications

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