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The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications
In this study, density functional theory is used to evaluate the electronic structure of the antimony chalcogenide series. Analysis of the electronic density of states and charge density shows that asymmetric density, or ‘lone pairs’, forms on the Sb{sup III} cations in the distorted oxide, sulphide and selenide materials. The asymmetric density progressively weakens down the series, due to the increase in energy of valence p states from O to Te, and is absent for Sb{sub 2}Te{sub 3}. The fundamental and optical band gaps were calculated and Sb{sub 2}O{sub 3}, Sb{sub 2}S{sub 3} and Sb{sub 2}Se{sub 3} have indirect band gaps, while Sb{sub 2}Te{sub 3} was calculated to have a direct band gap at Γ. The band gaps are also seen to reduce from Sb{sub 2}O{sub 3} to Sb{sub 2}Te{sub 3}. The optical band gap for Sb{sub 2}O{sub 3} makes it a candidate as a transparent conducting oxide, while Sb{sub 2}S{sub 3} and Sb{sub 2}Se{sub 3} have suitable band gaps for thin film solar cell absorbers. - Graphical abstract: A schematic illustrating the interaction between the Sb{sup III} cations and the chalcogenide anions and the change in their respective energy levels down the series. - Highlights: • The electronic structure of the antimony chalcogenide series is modelled using DFT. • Asymmetric density is present on distorted systems and absent on the symmetric telluride system. • Asymmetric density is formed from the mixing of Sb 5s and anion p states, where the anti-bonding combination is stabilised by the Sb 5p states. • The asymmetric density weakens down the series due to the increase in energy of chalcogenide p states. • The increase in energy of the anion p states reduces the fundamental and optical band gaps.
Successful synthesis of single scheelite-structured CdW{sub 1-x}Mo{sub x}O{sub 4} continuous solid-solution and its composition-dependent optoelectronic properties
Highlights: • Scheelite structure CdW{sub 1-x}Mo{sub x}O{sub 4} solid-solution was prepared for the first time. • Lattice expanded while band gap narrowed with the substitution of W{sup 6+} by Mo{sup 6+}. • Luminescent and dielectric properties of the solid solution varied with composition. - Abstract: Rational design and construction of metastable structured materials is more and more attractive toward realizing novel functional devices. In this work, the synthesis of metastable scheelite-type CdW{sub 1-x}Mo{sub x}O{sub 4} solid solution in the entire compositional range (0 ≤ x ≤ 1) was achieved for the first time. XRD, FT-IR and Raman spectroscopies confirmed that all the solvothermal prepared samples were pure tetragonal scheelite structure without wolframite phase. Structural refinement data revealed a lattice expansion with the substitution of W{sup 6+} by Mo{sup 6+} ions. UV–Vis diffuse reflectance spectra indicated that band gap energy of the solid solutions reduced with the replacement of W{sup 6+} by Mo{sup 6+} ions. Moreover, SEM analyses found that morphologies of the solid solution changed with the compositions. Meanwhile, the influences of chemical composition on the photoluminescent and electrical properties of the scheelite-type CdW{sub 1-x}Mo{sub x}O{sub 4} solid solution were also investigated. The reported synthetic strategy may applied to other metastable structures while the results reported will help to understand the structure and structure-property relations of scheelite-type ABO{sub 4} compounds.
Growth, structural and optoelectronic properties tuning of nitrogen-doped ZnO thin films synthesized by means of reactive pulsed laser deposition
Highlights: • PLD technique has been used to elaborate N doped ZnO. • A maximum incorporation of 0.7 at.% has been achieved at a pressure of 25 mTorr. • Increasing the N{sub 2} pressure decreases the nitrogen content with the creation of more defects. • Optical transmission and PL spectra have confirmed the band gap narrowing. - Abstract: Pulsed laser deposition has been successfully used to achieve in-situ nitrogen doping of zinc oxide thin films at a temperature as low as 300 °C. Nitrogen-doped zinc oxide (ZnO:N) thin films with a maximum nitrogen content of 0.7 at.% were obtained by varying the nitrogen background pressure in the range of 0–150 mTorr. The ZnO:N thin films were found to present hexagonal crystalline structure with dense and smooth surface. X-ray photoelectron spectroscopy analysis confirms the effective incorporation of nitrogen into ZnO thin films. Optical transmission together with room temperature photoluminescence measurements show that the band gap of the ZnO:N films shifts from 3.3 eV to 3.1 eV as nitrogen concentration varies in the range of 0.2–0.7 at.%. The narrower band gap is obtained at an optimal nitrogen concentration of 0.22 at.%. This band gap narrowing is found to be caused by both nitrogen incorporation and nitrogen-induced defects in the ZnO:N films.
Revealing the optoelectronic and thermoelectric properties of the Zintl quaternary arsenides ACdGeAs{sub 2} (A = K, Rb)
Highlights: • Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) are chalcopyrite and semiconductors. • Their direct band gap is suitable for PV, optolectronic and thermoelectric applications. • Combination of DFT and Boltzmann transport theory is employed. • The present arsenides are found to be covalent materials. - Abstract: Chalcopyrite semiconductors have attracted much attention due to their potential implications in photovoltaic and thermoelectric applications. First principle calculations were performed to investigate the electronic, optical and thermoelectric properties of the Zintl tetragonal phase ACdGeAs{sub 2} (A = K, Rb) using the full potential linear augmented plane wave method and the Engle–Vosko GGA (EV–GGA) approximation. The present compounds are found semiconductors with direct band gap and covalent bonding character. The optical transitions are investigated via the dielectric function (real and imaginary parts) along with other related optical constants including refractive index, reflectivity and energy-loss spectrum. Combining results from DFT and Boltzmann transport theory, we reported the thermoelectric properties such as the Seebeck’s coefficient, electrical and thermal conductivity, figure of merit and power factor as function of temperatures. The present chalcopyrite Zintl quaternary arsenides deserve to be explored for their potential applications as thermoelectric materials and for photovoltaic devices.
New anthracene-based-phtalocyanine semi-conducting materials: Synthesis and optoelectronic properties
Highlights: • Synthesis of tow phtalocyanines based on the anthracene and tetrazole. • Semi-conducting supramolecular material. • Good PL quantum yield. • The film morphology of the phtalocynine containing tetrazole group enhanced the carrier mobility. - Abstract: A new anthracene-based semi-conducting phtalocyanines AnPc and AnPc-Tr were synthesized in solvent-free conditions. The supramolecular structure of these compounds was confirmed by NMR and FT-IR spectroscopies. Their optical properties were investigated by UV–vis and photoluminescence spectroscopies. The optical gaps were estimated from the absorption-onsets films, and the obtained values were of 1.50 eV and 1.47 eV for AnPc-Tr and AnPc respectively. In solid state, a weaker π–π-interactions of conjugated systems were obtained in the case of AnPc-Tr in comparison with AnPc. This behavior was explained by steric hindrance of triazol groups, which decrease the planarity of macromolecular structure. The HOMO and LUMO levels were estimated using cyclic voltammetry analysis; two phtalocyanine derivatives show a comparable ionization potential. The phtalacyanine containing triazole groups (AnPc-Tr) reveals a higher electron affinity in comparison with AnPc. Single-layer diode devices were fabricated and showed relatively low turn-on voltages.
Combinatorial Tuning of Structural and Optoelectronic Properties in Cu Zn1−S
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Optoelectronic and material properties of solution-processed Earth-abundant Cu 2 BaSn(S, Se) 4 films for solar cell applications
Copper barium thioselenostannate, Cu 2 BaSnS 4-x Se x (CBTSSe), absorbers employ low-toxicity and abundant metals while offering low-cost manufacturing options, controllable stoichiometry and band gap tunability (from 2 eV at x = 0 to 1.55 eV at x = 3). CBTSSe can therefore be considered a prospective candidate for maintaining or improving upon the advantages of already commercialized Cu(In,Ga)(S,Se) 2 (CIGSSe) and CdTe absorbers. Here, we focus on solution-deposited stoichiometric CBTSSe films with band gap of 1.59 eV (x ≈ 3) and explore the fundamental film properties. Temperature- and excitation-dependent photoluminescence studies reveal a dominant defect emission at ~1.5 eV and a second deep defect feature at 1.15 eV. From time-resolved terahertz measurements, we find a charge carrier (electron and hole sum) mobility of ~140 cm 2 /Vs—i.e., comparable to values in CIGSSe or Cu 2 ZnSnS 4-x Se x (CZTSSe)—as well as a two-component minority carrier lifetime. A longer-lived lifetime component (~2 ns) arises from bulk recombination. However, strong recombination at the (bare) surface leads to a ~50 ps lifetime, inferior to state-of-the-art CIGSSe or CZTSSe absorbers. This recombination issue may worsen for CBTSSe/CdS interfaces, due to a cliff-like band alignment with 0.6 eV band offset, as revealed by ultraviolet photoemission spectroscopy. A low number of charge carriers within the absorber further contributes to a high series resistance. Employing these films, we also report the highest performance achieved from solution-processed trigonal CBTSSe thin-film photovoltaic devices, with open circuit voltage, short-circuit current density, fill factor and efficiency of 470 mV, 14.3 mA/cm 2 , 43.6% and 2.9%, respectively. The physical measurements provided on the stoichiometric solution-processed CBTSSe absorber further point to critical areas for future improvement of CBTSSe and related photovoltaic cells in the quest for higher efficiency devices based on earth abundant metals.
Dual-axis optoelectronic level based on laser auto-collimation and liquid surface reflection
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Illumination alters the structure of gels formed from the model optoelectronic material P3HT
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Tailoring optoelectronic properties of CH3NH3PbI3 perovskite photovoltaics using al nanoparticle modified PC61BM layer
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Optoelectronic and material properties of nanocrystal-based CZTSe absorbers with Ag-alloying
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Molecular Control of Triplet-Pair Spin Polarization and Its Optoelectronic Magnetic Resonance Probes
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Vacancy-Ordered Double Perovskite Cs 2 TeI 6 Thin Films for Optoelectronics
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Electronic Structure, Optoelectronic Properties, and Photoelectrochemical Characteristics of γ-Cu 3 V 2 O 8 Thin Films
Thin films of n-type γ-Cu 3 V 2 O 8 are prepared with high phase purity via reactive co-sputtering deposition. Complementary X-ray spectroscopic methods are used to reveal that the valence band maximum consists of O 2p states, while the conduction band minimum is primarily composed of Cu 3d states. Therefore, γ-Cu 3 V 2 O 8 is classified as a charge transfer insulator, in which the 1.80 eV indirect band gap corresponds to the O 2p → Cu 3d transition. Through photoelectrochemical measurements, the surface of γ-Cu 3 V 2 O 8 photoanodes is found to display intrinsic activity for catalyzing water oxidation that is stable with time. The combination of a small optical band gap, suitable valence band energy, and excellent photoelectrochemical stability suggests that γ-Cu 3 V 2 O 8 could be a promising photoanode material. However, it is found that the charge extraction efficiency from these semiconductor photoanodes is strongly limited by a short (20-40 nm) hole diffusion length. Characterization of the electronic structure and transport properties of γ-Cu 3 V 2 O 8 photoanodes suggests strategies for improving energy conversion efficiency and provides fundamental insights that can be used for understanding and evaluating function in a broader class of emerging ternary metal oxides.