Tunable electronic structures, Rashba splitting, and optical and photocatalytic responses of MSSe-PtO2 (M = Mo, W) van der Waals heterostructures.

Binding energies, AIMD simulation and phonon spectra confirm both the thermal and dynamical stabilities of model-I and model-II of MSSe-PtO2 (M = Mo, W) vdWHs. An indirect type-II band alignment in both the models of MSSe-PtO2 vdWHs and a larger Rashba spin splitting in model-II than in model-I provide a platform for experimental design of MSSe-PtO2 vdWHs for optoelectronics and spintronic device applications. Transfer of electrons from the MSSe layer to the PtO2 layer at the interface of MSSe-PtO2 vdWHs makes MSSe (PtO2) p(n)-type. Large absorption in the visible region of MoSSe-PtO2 vdWHs, while blue shifts in WSSe-PtO2 vdWHs are observed. In the case of model-II of MSSe-PtO2 vdWHs, a further blue shift is observed. Furthermore, the photocatalytic response shows that MSSe-PtO2 vdWHs cross the standard water redox potentials confirming their capability to split water into H+/H2 and O2/H2O.

First-principles study of BX-SiS (X = As, P) van der Waals heterostructures for enhanced photocatalytic performance.

The vertical integration of two-dimensional (2D) materials through weak van der Waals (vdW) interactions is gaining tremendous attention for application in nanotechnology and photovoltaics. Here, we performed first-principles study of the electronic band structure, optical and photocatalytic properties of vertically stacked heterostructures based on boron pnictides BX (X = As, P) and SiS monolayers. Both heterobilayers possess a stable geometry and reveal type I band alignment with a direct band gap, indicating substantial transfer of charge across the junction of the same layer. Interestingly, a redshift is found in the visible light region of the optical absorption spectra of BX-SiS heterobilayers. The comparatively larger hole mobility (14 000 cm2 V-1 s-1) of BP-SiS preferably allows hole conduction in the zigzag-direction. More importantly, the excellent band edge values of the standard redox potential and smaller Gibbs free energy for the adsorption of hydrogen (ΔGH*) make them ideal for performing the hydrogen evolution reaction (HER) mechanism under solar irradiation. These findings offer exciting opportunities for developing next-generation devices based on BX-SiS heterobilayers for promising applications in nanoelectronics, optoelectronic devices and photocatalysts for water dissociation into hydrogen to produce renewable clean energy.

Correction: First principles study of electronic and optical properties and photocatalytic performance of GaN-SiS van der Waals heterostructure.

[This corrects the article DOI: 10.1039/D1RA06011B.].

Correction: Theoretical prediction of the electronic structure, optical properties and photocatalytic performance of type-I SiS/GeC and type-II SiS/ZnO heterostructures.

[This corrects the article DOI: 10.1039/D3RA01061A.].

COPD exacerbations and patient-reported outcomes according to post-bronchodilator FEV1 - a post-hoc analysis of pooled data.

BACKGROUND: Management strategies of chronic obstructive pulmonary disease (COPD) need to be tailored to the forced expiratory volume in one second (FEV1), exacerbations, and patient-reported outcomes (PROs) of individual patients. In this study, we analyzed the association and correlation between the FEV1, exacerbations, and PROs of patients with stable COPD. METHODS: This was a post-hoc analysis of pooled data from two cross-sectional studies that were previously conducted in Malaysia from 2017 to 2019, the results of which had been published separately. The parameters measured included post-bronchodilator FEV1 (PB-FEV1), exacerbations, and scores of modified Medical Research Council (mMRC), COPD Assessment Test (CAT), and St George's Respiratory Questionnaire for COPD (SGRQ-c). Descriptive, association, and correlation statistics were used. RESULTS: Three hundred seventy-four patients were included in the analysis. The PB-FEV1 predicted was < 30% in 85 (22.7%), 30-49% in 142 (38.0%), 50-79% in 111 (29.7%), and ≥ 80% in 36 (9.6%) patients. Patients with PB-FEV1 < 30% predicted had significantly more COPD exacerbations than those with PB-FEV1 30-49% predicted (p < 0.001), 50-79% predicted (p < 0.001), and ≥ 80% predicted (p = 0.002). The scores of mMRC, CAT, and SGRQ-c were not significantly higher in patients with more severe airflow limitation based on PB-FEV1 (p = 0.121-0.271). The PB-FEV1 predicted had significant weak negative correlations with exacerbations (r = - 0.182, p < 0.001), mMRC (r = - 0.121, p = 0.020), and SGRQ-c scores (r = - 0.114, p = 0.028). There was a moderate positive correlation between COPD exacerbations and scores of mMRC, CAT, and SGRQ-c (r = 0.407-0.482, all p < 0.001). There were significant strong positive correlations between mMRC score with CAT (r = 0.727) and SGRQ-c scores (r = 0.847), and CAT score with SGRQ-c score (r = 0.851) (all p < 0.001). CONCLUSIONS: In COPD patients, different severity of airflow limitation was not associated with significant differences in the mMRC, CAT, and SGRQ-c scores. Exacerbations were significantly more frequent in patients with very severe airflow limitation only. The correlation between airflow limitation with exacerbations, mMRC, and SGRQ-c was weak.

Revealing the electronic, optical and photocatalytic properties of PN-M2CO2 (P = Al, Ga; M = Ti, Zr, Hf) heterostructures.

Using DFT, the electronic structure, optical, and photocatalytic properties of PN (P = Ga, Al) and M2CO2 (M = Ti, Zr, Hf) monolayers and their PN-M2CO2 van der Waals heterostructures (vdWHs) are investigated. Optimized lattice parameters, bond length, bandgap, conduction and valence band edges show the potential of PN (P = Ga, Al) and M2CO2 (M = Ti, Zr, Hf) monolayers in photocatalytic applications, and the application of the present approach to combine these monolayers and form vdWHs for efficient electronic, optoelectronic and photocatalytic applications is shown. Based on the same hexagonal symmetry and experimentally achievable lattice mismatch of PN (P = Ga, Al) with M2CO2 (M = Ti, Zr, Hf) monolayers, we have fabricated PN-M2CO2 vdWHs. Binding energies, interlayer distance and AIMD calculations show the stability of PN-M2CO2 vdWHs and demonstrate that these materials can be easily fabricated experimentally. The calculated electronic band structures show that all the PN-M2CO2 vdWHs are indirect bandgap semiconductors. Type-II[-I] band alignment is obtained for GaN(AlN)-Ti2CO2[GaN(AlN)-Zr2CO2 and GaN(AlN)-Hf2CO2] vdWHs. PN-Ti2CO2 (PN-Zr2CO2) vdWHs with a PN(Zr2CO2) monolayer have greater potential than a Ti2CO2(PN) monolayer, indicating that charge is transfer from the Ti2CO2(PN) to PN(Zr2CO2) monolayer, while the potential drop separates charge carriers (electron and holes) at the interface. The work function and effective mass of the carriers of PN-M2CO2 vdWHs are also calculated and presented. A red (blue) shift is observed in the position of excitonic peaks from AlN to GaN in PN-Ti2CO2 and PN-Hf2CO2 (PN-Zr2CO2) vdWHs, while significant absorption for photon energies above 2 eV for AlN-Zr2CO2, GaN-Ti2CO2 and PN-Hf2CO2, give them good optical profiles. The calculated photocatalytic properties demonstrate that PN-M2CO2 (P = Al, Ga; M = Ti, Zr, Hf) vdWHs are the best candidates for photocatalytic water splitting.

Structural, electronic and thermoelectric properties of GeC and MXO (M = Ti, Zr and X = S, Se) monolayers and their van der Waals heterostructures.

Vertical stacking of two-dimensional materials into layered van der Waals heterostructures is considered favourable for nanoelectronics and thermoelectric applications. In this work, we investigate the structural, electronic and thermoelectric properties of GeC and Janus monolayers MXO (M = Ti, Zr; X = S, Se) and their van der Waals (vdW) heterostructures using first-principles calculations. The values of binding energies, interlayer distances and thermal stability confirm the stability of these vdW heterostructures. The calculated band structure shows that GeC monolayer have a direct band gap while MXO (M = Ti, Zr; X = S, Se) and their van der Waals heterostructures show indirect band nature. Partial density of states confirms the type-II band alignment of GeC-MXY vdW heterostructures. Our results shows that ZrSeO (GeC) monolayers and GeC-ZrSO vdW heterostructures have higher power factor, making them promising for thermoelectric device applications.

Theoretical prediction of the electronic structure, optical properties and photocatalytic performance of type-I SiS/GeC and type-II SiS/ZnO heterostructures.

Nowadays, it would be ideal to develop high-performance photovoltaic devices as well as highly efficient photocatalysts for the production of hydrogen via photocatalytic water splitting, which is a feasible and sustainable energy source for addressing the challenges related to environmental pollution and a shortage of energy. In this work, we employ first-principles calculations to investigate the electronic structure, optical properties and photocatalytic performance of novel SiS/GeC and SiS/ZnO heterostructures. Our results indicate that both the SiS/GeC and SiS/ZnO heterostructures are structurally and thermodynamically stable at room temperature, suggesting that they are promising materials for experimental implementation. The formation of SiS/GeC and SiS/ZnO heterostructures gives rise to reduction of the band gaps as compared to the constituent monolayers, enhancing the optical absorption. Furthermore, the SiS/GeC heterostructure possesses a type-I straddling gap with a direct band gap, while the SiS/ZnO heterostructure forms a type-II band alignment with indirect band gap. Moreover, a red-shift (blue-shift) has been observed in SiS/GeC (SiS/ZnO) heterostructures as compared with the constituent monolayers, enhancing the efficient separation of photogenerated electron-hole pairs, thereby making them promising candidates for optoelectronic applications and solar energy conversion. More interestingly, significant charge transfers at the interfaces of SiS-ZnO heterostructures, have improved the adsorption of H, and the Gibbs free energy ΔH* becomes close to zero, which is optimal for the hydrogen evolution reaction to produce hydrogen. The findings pave the path for the practical realization of these heterostructures for potential applications in photovoltaics and photocatalysis of water splitting.

Correction: Revealing the electronic, optical and photocatalytic properties of PN-M2CO2 (P = Al, Ga; M = Ti, Zr, Hf) heterostructures.

[This corrects the article DOI: 10.1039/D3NA00017F.].

A first principles study of a van der Waals heterostructure based on MS2 (M = Mo, W) and Janus CrSSe monolayers.

The strategy of stacking two-dimensional materials for designing van der Waals heterostructures has gained tremendous attention in realizing innovative device applications in optoelectronics and renewable energy sources. Here, we performed the first principles calculations of the geometry, optoelectronic and photocatalytic performance of MS2-CrSSe (M = Mo, W) vdW heterostructures. The mirror asymmetry in the Janus CrSSe system allows the designing of two models of the MS2-CrSSe system by replacing S/Se atoms at opposite surfaces in CrSSe. The feasible configurations of both models of the MS2-CrSSe system are found energetically, dynamically and thermally stable. The studied heterobilayers possess an indirect type-I band alignment, indicating that the recombination of photogenerated electrons and holes in the CrSSe monolayer is hence crucial for photodetectors and laser applications. Remarkably, a red-shift in the optical absorption spectra of MS2-CrSSe makes them potential candidates for light harvesting applications. More interestingly, all heterobilayers (except W(Mo)S2-CrSSe of model-I(II)) reveal appropriate band edge positions of the oxidation and reduction potentials of the photocatalysis of water dissociation into H+/H2 and O2/H2O at pH = 0. These results shed light on the practical design of the MS2-CrSSe system for efficient optoelectronic and photocatalytic water splitting applications.

Intriguing interfacial characteristics of the CS contact with MX2 (M = Mo, W; X = S, Se, Te) and MXY ((X ≠ Y) = S, Se, Te) monolayers.

Using (hybrid) first principles calculations, the electronic band structure, type of Schottky contact and Schottky barrier height established at the interface of the most stable stacking patterns of the CS-MX2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH are investigated. The electronic band structures of CS-MX2 and CS-MXY MS vdWH seem to be simple sum of CS, MX2 and MXY monolayers. The projected electronic properties of the CS, MX2 and MXY layers are well preserved in CS-MX2 and CS-MXY MS vdWH. Their smaller effective mass (higher carrier mobility) render promising prospects of CS-WS2 and CS-MoSeTe as compared to other MS vdWH in nanoelectronic and optoelectronic devices, such as a high efficiency solar cell. In addition, we found that the effective mass of holes is higher than that of electrons, suggesting that these heterostructures can be utilized for hole/electron separation. Interestingly, the MS contact led to the formation of a Schottky contact or ohmic contact, therefore we have used the Schottky Mott rule to calculate the Schottky barrier height (SBH) of CS-MX2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) MS vdWH. It was found that CS-MX2 (M = Mo, W; X = S, Se, Te) and CS-MXY ((X ≠ Y) = S, Se, Te) (in both model-I and -II) MS vdWH form p-type Schottky contacts. These p-type Schottky contacts can be considered a promising building block for high-performance photoresponsive optoelectronic devices, p-type electronics, CS-based contacts, and for high-performance electronic devices.

First principles study of optoelectronic and photocatalytic performance of novel transition metal dipnictide XP2 (X = Ti, Zr, Hf) monolayers.

Low cost and highly efficient two dimensional materials as photocatalysts are gaining much attention to utilize solar energy for water splitting and produce hydrogen fuel as an alternative to deal with the energy crisis and reduce environmental hazards. First principles calculations are performed to investigate the electronic, optical and photocatalytic properties of novel two dimensional transition metal dipnictide XP2 (X = Ti, Zr, Hf) monolayers. The studied single layer XP2 is found to be dynamically and thermally stable. TiP2, ZrP2 and HfP2 systems exhibit semiconducting nature with moderate indirect band gap values of 1.72 eV, 1.43 eV and 2.02 eV, respectively. The solar light absorption is found to be in energy range of 1.65-3.3 eV. All three XP2 systems (at pH = 7) and the HfP2 monolayer (at pH = 0) that straddle the redox potentials, are promising candidates for the water splitting reaction. These findings enrich the two dimensional family and provide a platform to design novel devices for emerging optoelectronic and photovoltaic applications.

AXL receptor is required for Zika virus strain MR-766 infection in human glioblastoma cell lines.

Recent reports have shown that Zika virus (ZIKV) has oncolytic potential against human glioblastoma (GBM); however, the mechanisms underlying its tropism and cell entry are not completely understood. The receptor tyrosine kinase AXL has been identified as an entry receptor for ZIKV in a cell-type-specific manner. Interestingly, AXL is frequently overexpressed in GBM patients. Using commercially available GBM cell lines, we first show that cells expressing AXL are permissive for ZIKV infection, while cells that do not express AXL are not. Furthermore, inhibition of AXL kinase using R428 and antibody blockade of AXL receptor strongly attenuated virus entry in GBM cell lines. Additionally, CRISPR knockout of the AXL gene in GBM cell lines completely abolished ZIKV infection, significantly inhibited viral replication, and significantly reduced apoptosis compared with parental lines. Lastly, introduction of AXL receptor into non-expressing cell lines renders the cells susceptible to ZIKV infection. Together, these findings demonstrate that ZIKV entry into GBM cells in vitro is mediated by the AXL receptor and that following cell entry, productive infection is cytotoxic. Thus, ZIKV is a potential oncolytic virus for GBM.

The Role of 3D Tractography in Skull Base Surgery: Technological Advances, Feasibility, and Early Clinical Assessment with Anterior Skull Base Meningiomas.

Objective The aim of this study is to determine feasibility of incorporating three-dimensional (3D) tractography into routine skull base surgery planning and analyze our early clinical experience in a subset of anterior cranial base meningiomas (ACM). Methods Ninety-nine skull base endonasal and transcranial procedures were planned in 94 patients and retrospectively reviewed with a further analysis of the ACM subset. Main Outcome Measures (1) Automated generation of 3D tractography; (2) co-registration 3D tractography with computed tomography (CT), CT angiography (CTA), and magnetic resonance imaging (MRI); and (3) demonstration of real-time manipulation of 3D tractography intraoperatively. ACM subset: (1) pre- and postoperative cranial nerve function, (2) qualitative assessment of white matter tract preservation, and (3) frontal lobe fluid-attenuated inversion recovery (FLAIR) signal abnormality. Results Automated 3D tractography, with MRI, CT, and CTA overlay, was produced in all cases and was available intraoperatively. ACM subset : 8 (44%) procedures were performed via a ventral endoscopic endonasal approach (EEA) corridor and 12 (56%) via a dorsal anteromedial (DAM) transcranial corridor. Four cases (olfactory groove meningiomas) were managed with a combined, staged approach using ventral EEA and dorsal transcranial corridors. Average tumor volume reduction was 90.3 ± 15.0. Average FLAIR signal change was -30.9% ± 58.6. 11/12 (92%) patients (DAM subgroup) demonstrated preservation of, or improvement in, inferior fronto-occipital fasciculus volume. Functional cranial nerve recovery was 89% (all cases). Conclusion It is feasible to incorporate 3D tractography into the skull base surgical armamentarium. The utility of this tool in improving outcomes will require further study.

Effect of low temperature and high humidity stress on physiology of cucumber at different leaf stages.

Low temperature (LT) and high humidity (HH) are important environmental factors in greenhouses and plastic tunnels during the cold season, as they hamper plant growth and development. Here, we studied the effect of LT (day/night: 9/5 °C, 25/18 °C as control) and HH (95%, 80% as control) on young cucumber plants at the 2, 4 or 6 leaf stages. LT+HH stress resulted in a decline in shoot, root and total fresh and dry weights, and decreased Pn , gs , Tr , Fv /Fm , qP, ETR and chlorophyll, and increased MDA, H2 O2 , O2 - , NPQ and Ci as compared to the control at the 2 leaf stage. SOD, POD, CAT, APX and GR were upregulated under LT+HH stress as compared to the control at the 6 leaf stage. ABA and JA increased under LT+HH stress as compared to the control at the 6 leaf stage, while IAA and GA decreased under LT+HH stress as compared to the control at the 2 leaf stage. Our results show that LT+HH stress affects young cucumber plant photosynthetic efficiency, PSII activity, antioxidant defence system, ROS and hormone profile. Plants at the 6 leaf stage were more tolerant than at the 2 and 4 leaf stages under stress conditions.

Endonasal Odontoidectomy in Basilar Invagination.

Objective The endoscopic endonasal odontoidectomy (EEO) is emerging as a feasible surgical alternative to conventional microscopic transoral approach. In this article, we show EEO in the basilar invagination (BI) and describe in detail the technical aspects, advantages, and disadvantages of this approach ( Fig. 1 ). Methods We describe EEO using audiovisual material from the neurosurgical department of Hospital Universitari i Politècnic La Fe Valencia database. Results We present the case of a 61-year-old male patient with BI. Initially, we performed suboccipital decompression and occipitocervical fusion. Subsequently, after a no significant neurological improvement and persistent anterior compression, EEO was performed. The postoperative evolution was uneventful and the preoperative neurological deficits were recovered rapidly after surgery Discussion EEO technique enables complete odontoid resection, preventing invasion of aggressive oral bacterial flora, and it is not limited by the mouth opening. As well, it avoids manipulation of the soft palate, therefore evades the risk of velopalatal insufficiency, facilitates immediate oral tolerance, and early extubation. The rostral position of C1-C2 complex in BI could suppose a great advantage in favor the endonasal approaches. Mucoperichondrial vascularized flaps could be obtained to avoid a postoperative cerebrospinal fluid (CSF) leak and facilitate the reepithelization process of the surgical bed. Conclusion EEO may provide a significant anatomic and technical advantage over the trans-oral approach. The link to the video can be found at: https://youtu.be/Td6MDcjCNKk .

First principles study of electronic and optical properties and photocatalytic performance of GaN-SiS van der Waals heterostructure.

The vertical stacking of two-dimensional materials via van der Waals (vdW) interaction is a promising technique for tailoring the physical properties and fabricating potential devices to be applied in the emerging fields of materials science and nanotechnology. The structural, electronic and optical properties and photocatalytic performance of a GaN-SiS vdW heterostructure were explored using first principles calculations. The most stable stacking configuration found energetically stable, possesses a direct staggered band gap, which is crucial for separating photogenerated charged carriers in different constituents and is efficacious for solar cells. Further, the charge transfer occurred from the SiS to GaN layer, indicating that SiS exhibits p-type doping in the GaN-SiS heterobilayer. Interestingly, a systematic red-shift was observed in the optical absorption spectra of the understudy heterobilayer system. Moreover, the conduction band edge and valence band edge of the monolayers and corresponding heterostructure were located above and below the standard redox potentials for photocatalytic water splitting, making these systems promising for water dissociation for hydrogen fuel production. The results provide a route to design the GaN-SiS vdW heterostructure for the practical realization of next-generation light detection and energy harvesting devices.

Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers.

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated. BlueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers are indirect bandgap semiconductors. A tensile strain of 8(10)% leads to TiSeO(ZrSeO) monolayers transitioning to a direct bandgap of 1.30(1.61) eV. The calculated binding energy and AIMD simulation show that unstrained(strained) blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their heterostructures are thermodynamically stable. Similar to the corresponding monolayers, blueP-XYO (X = Ti, Zr, Hf: Y = S, Se) vdW heterostructures in three possible stacking patterns are indirect bandgap semiconductors with staggered band alignment, except blueP-TiSeO vdW heterostructure, which signifies straddling band alignment. Absorption spectra show that optical transitions are dominated by excitons for blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and the corresponding vdW heterostructures. Both E VB and E CB in TiSO, ZrSO, ZrSeO and HfSO monolayers achieve energetically favorable positions, and therefore, are suitable for water splitting at pH = 0, while TiSeO and HfSeO monolayers showed good response for reduction and fail to oxidise water. All studied vdW heterostructures also show good response to any produced O2, while specific stacking reduces H+ to H2.

Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe-M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

Using density functional (DFT) theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe-M2CO2 (M = Ti, Zr, Hf) van der Waals (vdW) heterostructures. Optimized lattice constant, bond length, band structure and bandgap values, effective mass of electrons and holes, work function and conduction and valence band edge potentials of BSe and M2CO2 (M = Ti, Zr, Hf) monolayers are in agreement with previously available data. Binding energies, interlayer distance and Ab initio molecular dynamic simulations (AIMD) calculations show that BSe-M2CO2 (M = Ti, Zr, Hf) vdW heterostructures are stable with specific stacking and demonstrate that these heterostructures might be synthesized in the laboratory. The electronic band structure shows that all the studied vdW heterostructures have indirect bandgap nature - with the CBM and VBM at the Γ-K and Γ-point of BZ for BSe-Ti2CO2, respectively; while for BSe-Zr2CO2 and BSe-Hf2CO2 vdW heterostructures the CBM and VBM lie at the K-point and Γ-point of BZ, respectively. Type-II band alignment in BSe-M2CO2 (M = Ti, Zr, Hf) vdW heterostructures prevent the recombination of electron-hole pairs, and hence are crucial for light harvesting and detection. Absorption spectra are investigated to understand the optical behavior of BSe-M2CO2 (M = Ti, Zr, Hf) vdW heterostructures, where the lowest energy transitions are dominated by excitons. Furthermore, BSe-M2CO2 (M = Ti, Zr, Hf) vdW heterostructures are found to be potential photocatalysts for water splitting at pH = 0, and exhibit enhanced optical properties in the visible light zones.

Optoelectronic and photocatalytic applications of hBP-XMY (M = Mo, W; (X ≠ Y) = S, Se, Te) van der Waals heterostructures.

Stacking of layers via weak van der Waals interactions is an important technique for tuning the physical properties and designing viable electronic products. Using first-principles calculations, the geometry, electronic structure, and optical and photocatalytic performance of novel vdW heterostructures based on hexagonal boron phosphide (hBP) and Janus (XMY (M = Mo, W; (X ≠ Y) = S, Se, Te)) monolayers are investigated. Favorable (dynamically and energetically) stacking patterns of two different models of hBP-XMY heterostructures are presented with an alternative order of chalcogen atoms at opposite surfaces in SMSe. A direct type-II band alignment is obtained in both models of hBP-SMoSe, hBP-SWSe and hBP-SeWTe, while the rest are type-II indirect bandgap semiconductors. The Bader charge, and planer-averaged and plane-averaged charge density differences are investigated, which show that hBP donates electrons to the SMoSe and SWSe layer in the hBP-SMoSe and hBP-SWSe vdW heterostructure, while in the case of the hBP-SMoTe (hBP-SWTe) and hBP-SeMoTe (hBP-SeWTe) vdW heterostructures, the transfer of electrons is observed from SMoTe (SWTe) and SeMoTe (SeWTe) to hBP. The imaginary part of the dielectric function shows that the lowest energy transitions are dominated by excitons with a systematic red shift for heavier chalcogen atoms. Furthermore, the photocatalytic performance indicates that the hBP-XMY (M = Mo, W; (X ≠ Y) = S, Se, Te) vdW heterostructures in model-I are suitable for water splitting at pH = 0.