Inorganic Semiconductors Research Articles

Molecular‐Level Regulation Strategies Toward Efficient Charge Separation in Donor−Acceptor Type Conjugated Polymers for Boosted Energy‐Related Photocatalysis

AbstractThe development of efficient photocatalysts for artificial photocatalytic energy conversion is an intriguing strategy. Promisingly, conjugated polymers (CPs) have been actively investigated as alternatives to traditional inorganic semiconductors for photocatalysis due to their molecularly tunable optoelectronic properties, thus providing a great platform for molecular design. Incorporating donor (D) and acceptor (A) units into the backbone of CPs ensures an adequate D−A interface, which is essential for facilitating charge separation. This approach also allows for tunable bandgaps and optoelectronic properties, leading to significant progress in photocatalytic energy conversions in recent years. Here, the fundamentals of D–A type CPs for photocatalysis are initially outlined, followed by advanced experimental methods and density functional theory (DFT) calculations for investigating carrier dynamics. Then, a detailed exposition of the synthetic strategies for D−A type CPs is carried out. Their extensive applications in diverse energy‐related photocatalytic conversions, such as hydrogen evolution, oxygen evolution, overall water splitting, CO2 reduction, N2 reduction, and H2O2 evolution are comprehensively presented. This review provides new and comprehensive insights into the molecular‐level design of D−A type CPs catalysts for boosted photocatalytic energy conversion, which is expected to further advance the development of CPs in photocatalysis.

Organic semiconductor self-powered photoelectrochemical strategy for L. Monocytogenes detection coupled with target-triggered DNA polymerase activity

The materials involved in studies of self-powered modes are mainly focused on inorganic semiconductor, heterostructure and homojunction. Here, it was found that the self-powered characteristics can be realized based on the photocurrent of polymer organic semiconductor, amino-modified 3,4,9,10-perylenetetracarboxylic dianhydride polymer (PTC-NH2), which being mediated with methylene blue (Mb) and ascorbic acid (AA). A self-powered organic semiconductor photoelectrochemical (PEC) strategy based on co-mediation of Mb and AA was developed for L. monocytogenes detection. This PEC sensing strategy used the target to activate the activity of Taq DNA polymerase. The activated Taq DNA polymerase hydrolysis the DNA which being labeled with Mb. Thereby detaching Mb from magnetic beads (MBs), the strong photocurrent at 0 V with the combined action of AA was produced from PTC-NH2 modified ITO, and realize target detection sensitively. The limit of detection was 85 CFU/mL of L. monocytogenes. This research provides a promising application for the detection of target with the organic semiconductor self-powered PEC sensing strategy. It is anticipated this organic semiconductor self-powered method can give a promising approach for the design and development of low-power-consumption electronics and flexible wearable detection equipment.

Unveiling the crystallization mechanism of cadmium selenide via molecular dynamics simulation with machine-learning-based deep potential

Cadmium selenide (CdSe) is an inorganic semiconductor with unique optical and electronic properties that make it useful in various applications, including solar cells, light-emitting diodes, and biofluorescent tagging. In order to synthesize high-quality crystals and subsequently integrate them into devices, it is crucial to understand the atomic scale crystallization mechanism of CdSe. Unfortunately, such studies are still absent in the literature. To overcome this limitation, we employed an enhanced sampling-accelerated active learning approach to construct a deep neural potential with ab initio accuracy for studying the crystallization of CdSe. Our brute-force molecular dynamics simulations revealed that a spherical-like nucleus formed spontaneously and stochastically, resulting in a stacking disordered structure where the competition between hexagonal wurtzite and cubic zinc blende polymorphs is temperature-dependent. We found that pure hexagonal crystal can only be obtained approximately above 1430 K, which is 35 K below its melting temperature. Furthermore, we observed that the solidification dynamics of Cd and Se atoms were distinct due to their different diffusion coefficients. The solidification process was initiated by lower mobile Se atoms forming tetrahedral frameworks, followed by Cd atoms occupying these tetrahedral centers and settling down until the third-shell neighbor of Se atoms sited on their lattice positions. Therefore, the medium-range ordering of Se atoms governs the crystallization process of CdSe. Our findings indicate that understanding the complex dynamical process is the key to comprehending the crystallization mechanism of compounds like CdSe, and can shed lights in the synthesis of high-quality crystals.

Metal oxide nanocrystals embedded polypyrrole nanohybrid: Exploring role of interface in photocatalytic hydrogen generation

Photocatalytic water splitting is considered as a sustainable way to produce hydrogen in the water−based energy cycle. Inorganic semiconductors, specifically metal oxides are extensively used as efficient photocatalysts, however, intrinsically poor charge-transfer and wide band gap with lower negative conduction band potential than the hydrogen evolution potential affect the water-splitting efficiency. In view of superior charge-transfer, and tunable energy levels, polymer-based nanohybrids (NHs) have been fabricated using polypyrrole (PPy) nanofibers with a series of transition metal oxides (MO) nanoparticles, namely TiO2, ZnO, CeO2, Fe2O3, NiO, and SnO2. A series of photoanodes have been tested for photoelectrochemical water splitting to elucidate the effect of interfacial charge transfer at the interfaces of NHs. The high photocurrent response of 44 μA cm−2 at 0.9 V vs. Ag/AgCl has been achieved for Fe2O3/PPy. While, ZnO/PPy NHs demonstrated a superior photocatalytic H2 generation rate of ∼162 mmol/g/h, which is ∼27 times higher than pure PPy. Based on energy level calculation, the charge transfer mechanism occurs through p−n junction in TiO2/PPy and SnO2/PPy NHs while the other NHs structures follow a Z−Scheme of charge transfer pathway. This finding opens an avenue for designing highly efficient polymer-metal oxide heterojunctions for water splitting and solar fuel applications.

Gold-Crowned Bismuth-Based Nanocomposites for Sonodynamic, Photothermal, and Chemotherapeutic Cancer Therapy.

Conventional inorganic semiconductor nanoparticles have emerged as photothermal agents in photothermal therapy and as sonosensitizers in sonodynamic therapy. However, their weak drug-loading capabilities and the deficient techniques for multifunctional inorganic nanoparticles limit their applications. A bismuth-based gold-crowned nanocomposite (BACN) was rationally designed and successfully synthesized and could then be used to prepare nanoplatforms with excellent biocompatibilities for synergistic therapy and real-time imaging. Because of the constituent gold nanoparticles and pyridine, the nanoplatforms functioned as drug delivery vehicles, ultrasonically activated sonosensitizers, and photothermal agents. The BACNs exhibited excellent photothermal conversion efficiency (79.1%) in the second near-infrared biowindow (1064 nm). Cellular and mouse experiments demonstrated that under laser and ultrasound irradiation bufalin-loaded BACNs significantly reduced cancer cell counts and completely eradicated tumors, along with great therapeutic biosafety and no discernible recurrence. Additionally, BACNs were also used as contrast agents in computed tomography-photoacoustic imaging. The versatile BACN nanoplatform with multitreatment effects and trimodal imaging properties shows immense potential as an antitumor nanotherapeutic system.

Resonant interactions involving local vibrational modes in crystals

When an impurity with a light mass is inserted into a crystal, it can undergo a high-frequency oscillation referred to as a local vibrational mode (LVM). A Fermi resonance may occur between the LVM and lower-frequency modes of the defect. The LVM may also interact with phonons or the electromagnetic field. Understanding these interactions can help model and control diffusion, defect reactions, and thermal conductivity. LVMs have been probed in semiconductors using pressure and alloying as experimental parameters, resulting in anticrossing between localized and extended vibrational modes. These types of vibrational interactions could play an important role in the stability and thermal properties of organic–inorganic hybrid semiconductors. The coupling between an LVM and electromagnetic wave yields an “LVM polariton,” an excitation that has significant vibrational and electric-field amplitudes.

Universal selective transfer printing via micro-vacuum force

Transfer printing of inorganic thin-film semiconductors has attracted considerable attention to realize high-performance soft electronics on unusual substrates. However, conventional transfer technologies including elastomeric transfer printing, laser-assisted transfer, and electrostatic transfer still have challenging issues such as stamp reusability, additional adhesives, and device damage. Here, a micro-vacuum assisted selective transfer is reported to assemble micro-sized inorganic semiconductors onto unconventional substrates. 20 μm-sized micro-hole arrays are formed via laser-induced etching technology on a glass substrate. The vacuum controllable module, consisting of a laser-drilled glass and hard-polydimethylsiloxane micro-channels, enables selective modulation of micro-vacuum suction force on microchip arrays. Ultrahigh adhesion switchability of 3.364 × 106, accomplished by pressure control during the micro-vacuum transfer procedure, facilitates the pick-up and release of thin-film semiconductors without additional adhesives and chip damage. Heterogeneous integration of III-V materials and silicon is demonstrated by assembling microchips with diverse shapes and sizes from different mother wafers on the same plane. Multiple selective transfers are implemented by independent pressure control of two separate vacuum channels with a high transfer yield of 98.06%. Finally, flexible micro light-emitting diodes and transistors with uniform electrical/optical properties are fabricated via micro-vacuum assisted selective transfer.

Deformation Mechanisms of Inorganic Thermoelectric Materials with Plasticity

Flexible inorganic thermoelectric (TE) materials are beneficial to the development of wireless wearable devices due to their plasticity and high performance. Recently, many novel inorganic semiconductors with plasticity, such as ZnS single crystal, Ag2S‐based alloys, as well as single‐crystalline InSe and SnSe2, attract great attention. They are supposed to break the predicament between power output and mechanical deformability for TE systems with plasticity. To better understand the deformation of TE materials with plasticity and explore new systems, different deformation mechanisms for these plastically deformable inorganic TE materials are summarized. First, the concepts and requirements for inorganic TEs are presented with plasticity in wearable devices. Afterward, their mechanical properties and deformation mechanisms are elaborated including dislocation glide, interlayer slippage of atomic stacks, dual slippage of atomic stacks and dislocations, as well as phase transformation. Finally, a general outlook from previous research is suggested for forecasting the future directions. It is anticipated that this review can guide the design of inorganic TE materials with plasticity and provide insight into the wider application of plastically deformable inorganic semiconductors in electronic materials and devices.

Research on near-infrared ultrafast excited carrier dynamics of a pyrene-based derivative and its application in femtosecond laser

Femtosecond laser, compared to continuous wave (c.w.) or nanosecond laser, has shown great promise in diversities of frontier applications because of its extremely short pulse width, high peak power and low thermal effect. In order to obtain femtosecond laser output, the design of suitable saturable absorber (SA) materials as a nonlinear modulation device is a key issue for a given laser system. However, the previous SA materials are limited in inorganic semiconductors, which have some constraints such as narrow working wavelength ranges, complex preparation process and high cost. By contrast, organic semiconductors have high molecular design freedom, good flexibility, simple preparation process, and low cost, and would act as an ideal SA material. Here, we report a novel strategy to tune and realize the femtosecond laser out by employing an organic small molecule SA of (Z)-2-(4-(pyrene-1-yl) phenyl)-3-(4-(1,2,2-triphenylvinyl) phenyl) acrylonitrile (Py-TPE). We show that Py-TPE has an ultrafast excited carrier relaxation time less than 20 ps, shorter than most of inorganic semiconductor materials. More importantly, by depositing such Py-TPE on the surface of tapered fiber as an SA device in Er-doped fiber laser system, an ultrafast fiber laser output with a pulse width as narrow as 447 fs and good stability was realized. This is the first report, to the best of our knowledge, to achieve femtosecond laser by taking advantage of the Py-TPE with ultrafast excited carrier relaxation time. These results demonstrate that Py-TPE is a novel organic saturable absorption material with great potential application in ultrafast laser and photonics.

High-throughput Printing of Micro and Nanoscale Interconnects, and Passive and Active Electronics Elements for Heterogeneous Integration and Advanced Packaging Applications

We introduce a new additive manufacturing technology for making electronics that is estimated to cost up to 100 times less than conventional semiconductor manufacturing. The technology significantly reduces the infrastructure and operating cost, power, water, chemical use, and reduces the materials used in fabrication by three orders of magnitude. This new technology enables allowing device designers the use of any organic or inorganic semiconducting, conductive, or insulating material on flexible or rigid substrates. The new technology is enabled by directed assembly-based nanoscale printing at room temperature and pressure and can print 1000 faster and 1000 smaller (down to 25 nm) structures than inkjet-based printing. The nanoscale printing platform enables the heterogeneous integration of interconnected circuit layers, printed electronics (passive and active electronics components), and sensors on flexible or rigid substrates. The directed assembly-based printing processes were specifically created to be scalable, environmentally sustainable, and enable precise and repeatable control of the assembly of various nanomaterials at very high rates. This allows the printing of passive and active components monolithically on an interposer platform along with interconnects for redistribution layers such that the total footprint can be within a few mm of the original IC footprint. The new technology has demonstrated the printing of several devices including transistors, inverters, diodes, displays, chemical, and biosensors, and interconnects using a variety of nanomaterials at the nano and microscale.

Supramolecularly engineered S-scheme SubPc-Br/MoS2 photocatalyst nanosheets for enhanced photocatalytic degradation of antibiotics

Developing a simple, low-cost, high-yield, and controllable strategy for preparing various functionalized MoS2-based composite materials remains a challenge. This study innovatively utilizes boron subphthalocyanine bromide (SubPc-Br) as a photosensitizer, which self-assembles on MoS2 via intermolecular π-π stacking, creating a SubPc-Br/MoS2 organic–inorganic semiconductor system. This addresses a research gap, employing subphthalocyanines as MoS2 sensitizers. The SubPc-Br/MoS2 heterojunction exhibited excellent photocatalytic activity for the degradation of antibiotics in water under solar irradiation. The rate constants for the photocatalytic degradation of CTC and CIP by SubPc-Br/MoS2 were 4.66 and 5.93 times higher than those of pristine MoS2, respectively. The significant improvement in photocatalytic performance is attributed to the efficient charge separation and transfer induced by the unique S-Scheme charge transfer mechanism, which has been verified by different theoretical and experimental results. We demonstrate that the photochemical activity of O2 molecules adsorbed on MoS2(100) is site-sensitive, with O2 preferentially adsorbing on the Mid-site location with higher electron transport capability. This study provides a new perspective for enhancing photocatalytic performance by constructing an artificial photosynthetic system with an S-scheme heterojunction.

Numerical evaluations of curcumin organic molecule and an experimental study on hybrid photodetector performance in visible and UV regions

In this work, we demonstrate efficient self-powered visible and UV photodetectors with hybrid organic-inorganic materials based on organic curcumin pigment (CU), having C21H20O6 as a molecular formula, and inorganic silicon semiconductor in CU/n-Si architecture. The optical absorption spectrum of the CU film is investigated by UV–Visible absorption features with a broad emission band. The self-powered behavior of the CU/n-Si photodetector has been attributed to the built-in electric field formed between the CU and n-Si heterojunction interface. The optical performance of the hybrid photodetector, both under different light intensities of visible light and under 365 and 395 nm UV light, is investigated in detail by current-voltage measurements. CU/n-Si heterojunction photodetector exhibits excellent UV detecting capability and good photoresponsivity. The photo-response of the CU/n-Si device is slightly higher under 395 nm UV light than 365 nm one. The R and D* values obtained at 395 nm are 13.19 AW-1(at −2 V) and 1.22 × 1011 Jones (zero bias), respectively. Furthermore, under 365 and 395 nm light, the ON/OFF values are obtained as about 105. According to the simulated result, the curcumin molecule has great physical properties such as antibacterial activity and nonlinear optical response which makes it a potential candidate for biomedical and optoelectronic applications.

Forming of organic/inorganic material heterojunction: Effectively improve the carrier separation rate and solar energy utilization rate

CdS is a kind of traditional inorganic semiconductor, but its photocatalytic performance is far from satisfactory. In order to improve the photocatalytic performance of CdS. We decided to use organic material C2N-h2D to form organic-inorganic heterojunction, CdS/C2N-h2D heterojunction, to improve the photocatalytic performance of CdS. First of all, the CdS, C2N-h2D and CdS/C2N-h2D heterojunction was studied by using the HSE06 hybrid functional method. The energy band and DOS of CdS/C2N-h2D heterojunction were calculated, and the band gap and band types of CdS/C2N-h2D heterojunction were determined. Next, the interaction between CdS and C2N-h2D is discussed. The results showed that the VBM and CBM of CdS and C2N-h2D changed with the forming of heterojunction. In addition, the light absorption spectra show that CdS/C2N-h2D heterojunction has a higher absorption efficiency for visible light. These results indicate that CdS/C2N-h2D heterojunction has a significant advantage in improving the photocatalytic efficiency under visible light irradiation.

High performance self-powered photodetector based on CuBi2O4/MAPbI3 heterostructure

Methylammonium lead halide perovskites have garnered significant consideration for application in numerous optoelectronic devices due to their remarkable physical properties. However, the photoconductivity performance of these organolead halide perovskites is still lower than the conventional Si optoelectronic devices such as photodetectors, which is one of the major barriers to their practical applications. Combining suitable inorganic semiconductors with organolead halide perovskite may provide an alternative route for fabricating photodetectors that are expected to have improved photosensitivity. Here, a high performance self-power photodetector based on CuBi2O4/CH3NH3PbI3 (MAPbI3) heterojunction was synthesized under ambient conditions using the spin-coating technique. The severely reduced peak intensity in PL spectra and short decay time of CuBi2O4/MAPbI3 compared to MAPbI3 indicate efficient charge separation at the interface. The self-powered CuBi2O4/MAPbI3 showed photovoltaic-like effect with a maximum open circuit voltage Vo of ∼0.34 ± 0.02 V under the illumination of 365 nm light with 8.63 μW/cm2 power density. Moreover, CuBi2O4/MAPbI3 heterojunction base photodetector exhibits a high responsivity of ∼0.39 ± 0.04 W/A, a detectivity of ∼1.79 ± 0.17 × 1011 Jones, a fast response speed (rise time ∼ 36 ± 0.14 ms, fall time 81 ± 0.21 ms) and self-powering ability compared to that of MAPbI3 only device. This work offers an effective and feasible way to improve the performance of MAPbI3-based devices for photoelectronic applications.

Organic-inorganic photocatalyst with S-scheme heterojunction based proton shuttle strategy for efficient dye degradation

The organic–inorganic S-scheme heterojunction with proton shuttling ability has been proposed to enhance the treatment of organic dyes. A PS-PANI@ZnO photocatalyst combining cellulose, phytic acid and polyaniline was prepared to address the issues of difficult excitation and fast recombination of photogenerated electrons and carriers in common inorganic semiconductor photocatalysts. PS-PANI(100)@ZnO could achieve a high degradation rate (> 99%) of MO and RhB in 160 and 140 min, respectively. Moreover, the catalytic activity remained high under alkaline conditions, and the degradation rates could be maintained above 98% after five cycles. The specific surface area of ZnO was increased from 107.79 m2/g to 112.54 m2/g after modification, in which phytic acid could provide more active sites for the reduction of O2 to •O2−. In addition, the PS-PANI can effectively reduce the band gap of ZnO. PS-PANI(50,100,150,200)@ZnO were 3.148, 3.133, 3.068, and 3.100 eV, respectively. The economic cost analysis of the prepared catalysts showed that the cost was approximately 37% higher while the degradation effect was enhanced by 4 times. Meanwhile, environmental toxicity tests showed that the treated wastewater had low toxicity for mung bean seed growth.

Synergistic enhancement of the catalytic performance of BiOBr: The role of surface hydroxyl groups and amorphous FeOOH

The performance of photocatalysts need to be further improved in sewage treatment. In this study, polyethylene glycol (PEG) and zinc nitrate hexahydrate (Zn(NO3)2•6 H2O) co-modified BiOBr with deposition of amorphous FeOOH (AF/ZPBB) is synthesized via precipitation-immersion method. Amazingly, the adsorption capacity of catalysts for organic pollutants is enhanced through surface hydroxyl (-OH) induced by PEG and Zn2+. Meanwhile, the photocatalytic performance of AF/ZPBB is improved by reducing its energy gap (Eg) and suppressing the recombination of photogenerated carriers owing to the presence of amorphous FeOOH. Specifically, the degradation rates for rhodamine B (RhB) and tetracycline hydrochloride (TCH) are 5.5 times and 4.2 times higher than those of pure BiOBr catalyst, respectively. In addition, AF/ZPBB displays pH stability in the pH range of 2–10. After 5 cycles of reaction, only a slight catalytic performance is reduced. The reason is mainly attributed to the reduction of the -OH content, thus inhibiting the synergistic effect of adsorption and photocatalysis. Finally, •O2- is confirmed to be the main active species using ESR and active species capture tests. This work provides a new design approach for effectively enhancing catalytic performances of inorganic semiconductor photocatalysts.

Bifunctional CdS/COF S-scheme photocatalyst for enhanced H2 evolution and organic synthesis

It is an efficient strategy to construct photocatalysts by integrating the advantages of inorganic semiconductors and covalent organic frameworks (COFs) for H2 generation along with simultaneous organic oxidation. Herein, an inorganic/organic CdS/COF (denoted as TpBD) 2D heterostructure is fabricated by an electrostatic self-assembly method. The ultrathin 2D structure can reduce charge transfer distance, enhance light absorption, and multiply reaction sites while the S-scheme heterojunction improves the charge separation efficiency. The CdS/COF composite acquires an outstanding photocatalytic activity of 15.1 mmol/g/h, and can simultaneously convert cheap ascorbic acid to value-added 2,3-diketo-L-gulonic acid. The Hall effect test elucidates the dynamics of carrier migration. The electron paramagnetic resonance analysis, photo-irradiated Kelvin probe force microscopy, femtosecond transient absorption spectroscopy, theoretical calculation, and in-situ irradiation X-ray photoelectron spectroscopy measurements confirm the superiority of S-scheme heterojunction for charge carrier transfer. This research presents new inspiration to develop efficient photocatalysts for hydrogen production and green chemical production.

Conductive Polymer-Inorganic Polythiophene/Cd0.5Zn0.5S Heterojunction with Apace Charge Separation and Strong Light Absorption for Boosting Photocatalytic Activity.

In order to utilize the synergistic effect between a conductive polymer and an inorganic semiconductor to efficaciously enhance charge transfer and solve the problem of unsatisfactory performance of a single photocatalyst, thiophene (Th) was polymerized on the Cd0.5Zn0.5S nanoparticle surface to prepare a conductive polymer-inorganic polythiophene/Cd0.5Zn0.5S (PTh/CZS) heterostructrue through a simple in situ oxidation polymerization for the first time. The as-prepared PTh/CZS heterostructures significantly improved photocatalytic TCH degradation and hydrogen production activities. Especially, the 15PTh/CZS sample exhibited the optimal hydrogen production rate (18.45 mmol g-1 h-1), which was 2.51 times higher than pure Cd0.5Zn0.5S nanoparticles. In addition, 15PTh/CZS also showed very fast and efficient photodegradation ability for degrading 88% of TCH in 25 min. Moreover, the degradation rate (0.06229 min-1) was five times more than that of Cd0.5Zn0.5S. The π-π* transition characteristics, high optical absorption coefficient, wide absorption wavelength of PTh, the tight contact interface, and synergistic effect of PTh and Cd0.5Zn0.5S efficiently boosted charge transfer rate and increased the light absorption of PTh/CZS photocatalysts, which greatly enhanced the photocatalytic abilities. Besides, the mechanism of improved photocatalytic activities for TCH degradation and H2 production was also carefully proposed. Undoubtedly, this work would provide new insights into coupling conductive polymers to inorganic photocatalysts for achieving multifunctional applications in the field of photocatalysis.

Bridging Performance Gaps: Exploring New Classes of Materials for Future Spintronics Technological Challenges

AbstractTechnological challenges, such as insufficient computation power, inefficient data storage, and unsafe communication, may not be tackled by currently utilized semiconductors or superconductors, which are still far from meeting the requirements of quantum‐age applications. Spintronics, focused on electron transport phenomena dependent on spin, holds promise as an advanced technology. Nevertheless, most recent quantum technologies adopted by leading businesses and start‐ups rely heavily on others, and there is a race to increase the number of qubits to gain a computational advantage. Therefore, it is crucial to consider new classes of materials instead of the conventional ones. Developing high‐performance organic spintronics based on new classes of materials, namely, ionic liquids (ILs), liquid and soft crystals, and macroradicals, can support high‐speed and low‐power computing applications, offering higher spin‐relaxation times in the order of microsecond at room temperature. This perspective discusses the key challenges of the currently utilized inorganic semiconductors, small molecules, and π‐conjugated polymers. It also discusses how the new classes of organic spintronics can bridge these performance gaps.

A theoretical exploration of catechol sensitization of C-doped bronze TiO2 surfaces for photochemical systems

Doping with atom impurities is currently an attractive mechanism to enhance the optical absorption capacity of TiO2 and other inorganic oxide semiconductors. In this work, the electronic and optical properties of carbon-doped TiO2(B) (100) ultrathin surfaces were investigated using density functional theory (DFT) calculations, with the aim of evaluating their potential as photoelectrode for dye-sensitized solar cells (DSSCs). Carbon impurities were introduced onto oxygen sites located in the proximity of the surface and catechol was employed as a sensitizer model, focusing our study mainly on the evolution of the semiconductor’s electronic structure. The reduction of the band gap energy resulting from impurity states within the valence band of C-doped TiO2(B) was confirmed. Moreover, our findings suggest that C doping not only induces a stronger interaction between the catechol molecule and the surface but also, could increase the light absorption capacity of the material. Thus, carbon-doped TiO2(B) could act as a promising semiconductor for DSSCs and other photochemical systems.