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Mixed-Cation Mixed-Metal Halide Perovskites for Photovoltaic Applications: A Theoretical Study
摘要： Perovskite solar cells based on multiple cations have shown excellent optoelectronic properties with high power conversion efficiency. Herein, the structural, electronic, and optical properties of mixed-cation mixed-metal perovskites MA1?xCsxPb0.25Sn0.75I3 were studied by employing the first-principles calculations for the first time. Our calculated results reveal that these perovskite materials possess direct band gaps in the range of 1.0?1.3 eV. Moreover, these compounds show excellent photovoltaic performance in terms of strong optical absorption coefficients compared with MAPbI3. Particularly, they also exhibit good structural stability and decrement of lead content. These results demonstrated that mixed-cation mixed-metal perovskites may be potential candidates for high-efficiency light-absorbing materials.
关键词： mixed-cation mixed-metal perovskites,electronic properties,optical properties,first-principles calculations,photovoltaic applications,structural stability
更新于2025-09-23 15:21:01
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Hybrid functional calculations of electro-optical properties of novel Ga1a??xInxTe ternary chalcogenides
摘要： Doping GaTe semiconductor with indium can be beneficial in the realization of high-quality radiation detectors. In this study, first-principle calculations based on the density functional theory have been used to investigate the structural and electro-optical properties of Ga1?xInxTe alloys. For the electronic structure calculations, the exchange–correlation functionals are treated with an accurate PBE0 hybrid functional giving improved agreement with experimental band energies. The influence of the In concentration on the energy band gaps is analyzed. Furthermore, the direction for the highest mobility of Ga1?xInxTe is estimated by calculating the effective mass of carriers respecting to the crystallographic directions from calculated electronic band structures. Optical spectra of Ga1?xInxTe are evaluated for all compositions (x = 0, 0.25, 0.5 and 0.75) and for different polarization directions in the range of 0–14 eV. The calculated optical spectra of Ga1–xInxTe are found to have a remarkable redshift as the alloying composition increases. The calculated static dielectric constant for the entire concentration shows that the considered alloys are a high-dielectric constant materials. Our study shows that Ga1?xInxTe alloys exhibit metallic properties in some energy ranges. Our results suggest that the new Ga1?xInxTe alloys are a promising material for radiation detectors, microelectronics and optoelectronic devices.
关键词： First-principles calculations,Band structure,Effective mass,Ga1–xinxte,Dielectric function,PBE0 hybrid functional
更新于2025-09-23 15:21:01
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Photogenerated-Carrier Separation and Transfer in Two-Dimensional Janus Transition Metal Dichalcogenides and Graphene van der Waals Sandwich Heterojunction Photovoltaic Cells
摘要： Two-dimensional (2D) Janus transition metal dichalcogenides (JTMDs) show direct band gaps and strong visible-light absorption with promising applications in photovoltaic (PV) cells. Here, we investigate the electronic structures and dynamics of photogenerated carriers in 2D JTMDs and graphene van der Waals sandwich heterojunction (G/JTMDs/G) photovoltaic cells by using first-principles calculations. We find that the intrinsic built-in electric field in JTMDs results in an asymmetry potential, which can be used to effectively enhance the separation and transfer of photogenerated carriers from JTMDs to different graphene layers with a preferred direction within hundreds of femtoseconds in the G/JTMDs/G heterostructures. Furthermore, the photogenerated electrons (holes) can transfer from monolayer MoSSe (MoSeTe) to the graphene sheets by the Se side with lower (higher) potential, while the transfer of the photogenerated holes (electrons) is prohibited due to the large separation between donor and acceptor states.
关键词： First-principles calculations,van der Waals heterostructures,Janus transition metal dichalcogenides,Photogenerated carriers,Two-dimensional materials,Graphene,Charge transfer,Photovoltaic cells
更新于2025-09-23 15:21:01
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Theoretical design of InSe/GaTe VDW heterobilayer: A potential visible-light photocatalyst for water splitting
摘要： Using first-principles calculations, we show that two-dimensional (2D) van der Waals (vdW) InSe/GaTe heterobilayer (HBL) can serve as a potential visible-light-driven photocatalyst for water splitting to produce hydrogen, which notably improves the photocatalytic performance over isolated InSe and GaTe monolayers. The type-II band alignment and high carrier mobility of the InSe/GaTe HBL facilitate the spatial separation of photo-generated carriers and thus enhances the photocatalytic efficiency. Meanwhile, the separated absorption of H+ and OH- on the surfaces of InSe/GaTe HBL is beneficial to the photocatalytic redox reactions. Moreover, InSe/GaTe HBL can significantly extend the range of light harvesting from visible-light to infrared-light. The predicted maximum power conversion efficiency (PCE) attains 12.3%. These results indicate the InSe/GaTe HBL is a promising photocatalyst for water splitting.
关键词： water splitting,InSe/GaTe heterobilayer,photocatalyst,first-principles calculations,visible-light
更新于2025-09-23 15:21:01
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Unexpected robustness of the band gaps of TiO <sub/>2</sub> under high pressures
摘要： Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2 phases: the cotunnite-type and the Fe2P-type structure. The band gaps are calculated using density functional theory with the generalized gradient approximation, as well as the many-body perturbation theory with the GW approximation. The band gaps of both phases are found to be unexpectedly robust across a broad range pressures. The corresponding pressure coefficients are significantly smaller than that of diamond and silicon carbide, whose pressure coefficient is the smallest value ever measured by experiment. The robustness originates from the synchronous change of valence band maximum and conduction band minimum with nearly identical rates of changes. A step-like jump of band gaps around the phase transition pressure point is expected and understood in light of the difference in crystal structures.
关键词： band gap,robustness,TiO2,first-principles calculations,high pressure
更新于2025-09-23 15:21:01
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Theoretical characterization of strain and interfacial electronic effects in donor-acceptor bilayers of 2D transition metal dichalcogenides
摘要： Amine Slassi1, Jér?me Cornil1,* E-mail : jerome.cornil@umons.ac.be Bilayers of 2D Transition Metal Dichalcogenides 1Laboratory for Chemistry of Novel Materials, University of Mons, BE-7000 Mons, Belgium Theoretical Characterization of Strain and Interfacial Electronic Effects in Donor-Acceptor Two-dimensional (2D) materials and their van der Waals (vdW) stacked hetero-structures are promising candidates for highly efficient (opto)-electronic applications. The performance of vdW these properties are affected when building a bilayer. We focus on MoS2-based bilayers, including MoS2/MoS2, WS2/MoS2, MoSe2/MoS2 and WSe2/MoS2 structures. The impact of properties of two-dimensional transition metal dichalcogenide (TMDs) monolayers and the way vacancies on the interlayer interactions is also investigated. The main finding of our calculations first?principle calculations, we have explored systematically the structural and electronic is that changes in the properties of 2D monolayers upon building stack do occur and are driven by heterostructures in devices strongly depend on electronic processes at their interfaces. Here, using both strain effects and interfacial electronic processes.
关键词： defect vacancy,first-principles calculations,vdW heterostructures,electronic processes,strain effects
更新于2025-09-23 15:21:01
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Enhanced Photocatalytic Activity of 2 <i>H</i> -MoSe <sub/>2</sub> by 3 <i>d</i> Transition Metal Doping
摘要： To develop MoSe2-based photocatalysts, increasing the catalytic activity of 2H-MoSe2 is essential. In this work, the electronic and photocatalytic properties of 3d transition metal (TM) doped (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) 2H-MoSe2 were investigated by first-principles calculations. The results indicate that Sc, Ti, V, Cr, Mn, Fe and Co atoms tend to substitute the Mo atoms under Se-rich condition, while Ni, Cu and Zn atoms prefer to occupy the interstitial positions. More importantly, Sc- and Ti-doped 2H-MoSe2 can enhance the photocatalytic activity by increasing the oxidizability of photogenerated holes, suppressing the recombination of photogenerated carriers and increasing the number of catalytic active sites.
关键词： photocatalytic activity,2H-MoSe2,3d transition metal doping,electronic properties,first-principles calculations
更新于2025-09-23 15:21:01
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with Optimal Band Gap for Photovoltaics and Defect-Insensitive Blue Emission
摘要： Despite rapid progress in the power-conversion efficiency of Pb-based perovskite solar cells, both the long-term instability and Pb toxicity are still the main challenges for their commercial applications. Here, by first-principles GW calculations, we find three kinds of two-dimensional (2D) 111-type Pb-free In-based halide perovskites of the form Cs3In2X9 (X = Cl, Br, I) as promising alternatives to the star material CH3NH3PbI3 (MAPbI3) because of the following excellent electronic, optical, and transport properties: (i) The 2D In-based halide perovskites are environmentally friendly lead-free materials. (ii) Compared with MAPbX3, they have greater structural stability. (iii) As energetic photovoltaic materials, 2D Cs3In2I9 perovskites are direct-band-gap semiconductors with optimal band gaps from 1.25 eV (trilayer) to 1.47 eV (monolayer). (iv) The 2D Cs3In2X9 perovskites have ideal band structures for solid-state lighting with a wide direct-optical-band-gap range (approximately 0.94–3.54 eV), covering the whole visible-light region, and light electron (heavy hole) effective mass, which will directly enhance the defect-insensitive emission efficiency due to the localization of holes. Particularly, Cs3In2BrxCl9?x has a suitable direct optical band gap for highly desired blue emission. (v) The absorption coefficient of Cs3In2X9 is up to 7 × 104 cm?1, which is between that of GaAs (104 cm?1) and that of MAPbI3 (105 cm?1). (vi) The estimated power-conversion efficiency in Cs3In2I9 reaches 28%, which is close to that of MAPbI3 (30%). These findings pave a way for designing nontoxic, stable, and high-performance photovoltaic and light-emitting devices.
关键词： light-emitting devices,photovoltaics,halide perovskites,lead-free,two-dimensional,first-principles calculations
更新于2025-09-23 15:19:57
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Prediction of MCO [M = S, (Cl <sub/>2</sub> B) <sub/>3</sub> B] Systems with Giant Optical Birefringence and Nonlinearity in the Deep-Ultraviolet Region
摘要： Deep-ultraviolet (DUV) materials with giant optical birefringence and nonlinearity are scarce, and their discovery is very challenging. In this Communication, we predict that the MCO [M = S, (Cl2B)3B] compounds containing the polar C?O motif, which have been synthesized in the experiments, could be the ?rst material systems to achieve this rare capability. First-principles calculations demonstrate that (Cl2B)3BCO and SCO exhibit the largest second-harmonic-generation e?ect (～4.4 pm/V) and the largest birefringence (～0.6) in all known DUV nonlinear-optical (NLO) crystals. In addition, SCO might be a DUV NLO material for the practical 193.7 nm laser output. Our discovery could enrich the structural chemistry of NLO crystals and advance the development of functional DUV optical materials.
关键词： Deep-ultraviolet,nonlinearity,polar C?O motif,DUV nonlinear-optical crystals,first-principles calculations,MCO compounds,second-harmonic-generation,optical birefringence
更新于2025-09-23 15:19:57
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Two-dimensional Janus PtSSe for photocatalytic water splitting under the visible or infrared light
摘要： Recently, two-dimensional Janus materials have attracted increasing research interest due to their particular structure and great potential in electronics, optoelectronics and piezoelectronics. Here, we propose 2D Janus PtSSe with compelling photocatalytic properties which were investigated by means of first-principles calculations. 2D Janus PtSSe exhibits high thermal, dynamic and mechanical stability. Most remarkably, single-layer PtSSe exhibits an indirect band gap of 2.19 eV, high absorption coefficients in the visible light region, appropriate band edge positions and strong ability for carrier separation and transfer, thus rendering it a promising candidate for photocatalytic water splitting. Moreover, double-layer PtSSe compounds with different stacking configurations are extraordinary photocatalysts for water splitting even under infrared light, owing to their small band gaps as well as the built-in electrical field. Our results reveal 2D PtSSe with high experimental feasibility as a new platform for the overall water splitting reaction.
关键词： two-dimensional Janus materials,first-principles calculations,photocatalytic water splitting,visible light,infrared light
更新于2025-09-23 15:19:57