High Doping Effects Research Articles

Controllable Carrier Doping in Two-Dimensional Materials Using Electron-Beam Irradiation and Scalable Oxide Dielectrics.

Two-dimensional (2D) materials, characterized by their atomically thin nature and exceptional properties, hold significant promise for future nano-electronic applications. The precise control of carrier density in these 2D materials is essential for enhancing performance and enabling complex device functionalities. In this study, we present an electron-beam (e-beam) doping approach to achieve controllable carrier doping effects in graphene and MoS2 field-effect transistors (FETs) by leveraging charge-trapping oxide dielectrics. By adding an atomic layer deposition (ALD)-grown Al2O3 dielectric layer on top of the SiO2/Si substrate, we demonstrate that controllable and reversible carrier doping effects can be effectively induced in graphene and MoS2 FETs through e-beam doping. This new device configuration establishes an oxide interface that enhances charge-trapping capabilities, enabling the effective induction of electron and hole doping beyond the SiO2 breakdown limit using high-energy e-beam irradiation. Importantly, these high doping effects exhibit non-volatility and robust stability in both vacuum and air environments for graphene FET devices. This methodology enhances carrier modulation capabilities in 2D materials and holds great potential for advancing the development of scalable 2D nano-devices.

Nanocrystalline strain glass TiNiPt and its superelastic behavior

TiNi-based shape-memory alloys are known to exhibit a strain glass state under certain conditions, generally in the presence of high-density defects such as excess solute atoms or alloying elements, dislocations, and nanoprecipitates. In this paper, we report a strain glass transition in a nanocrystalline ${\mathrm{Ti}}_{50}{\mathrm{Ni}}_{35}{\mathrm{Pt}}_{15}$ alloy. The nanocrystalline strain glass state is achieved by a combined effect of high-density grain boundaries and high concentration doping of Pt atoms in the B2 matrix. The nanocrystalline ${\mathrm{Ti}}_{50}{\mathrm{Ni}}_{35}{\mathrm{Pt}}_{15}$ strain glass alloy showed a large near-complete progressive superelasticity with a recovery strain of about 6% and a low apparent Young's modulus of about 30 GPa in a wide temperature range of over 200 \ifmmode^\circ\else\textdegree\fi{}C. In situ synchrotron x-ray diffraction measurement showed that the strain glass B2 [B2(SG)] phase experienced B2(SG)\ensuremath{\rightarrow}R\ensuremath{\rightarrow}B19 transformation upon loading and B19\ensuremath{\rightarrow}B2(SG) upon unloading. The findings of this study provide insight for the development of nanocrystalline strain glass shape-memory alloys.

Investigation of Base High Doping Impact on the npn Solar Cell Microstructure Performance Using Physically Based Analytical Model

Recently, there is a rapid trend to incorporate low cost solar cells in photovoltaic technology. In this regard, low-cost high-doped Silicon wafers are beneficial; however, the high doping effects encountered in these wafers render their practical use in fabrication. The npn solar cell microstructure has been found to avoid this issue by the proper design of vertical generation and lateral collection of the light generated carriers. We report on the impact of the p <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">+</sup> base doping concentration, up to 2 × 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">19</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> , on the npn microstructure performance to find the most appropriate way for high efficiency. To optimize the structure, a series of design steps has been applied using our previously published analytical model. Before inspecting the high doped base effect, firstly, the n <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">+</sup> emitter is optimized. Secondly, the impact of bulk recombination inside the p <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">+</sup> base is introduced showing the range of optimum base width (W <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">p</sub> ). Then, we investigate thoroughly the impact of base doping levels for different base widths to get the optimum W <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">p</sub> that satisfies maximum efficiency. The results show that for p <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">+</sup> base doping concentration ranging from 5 × 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">17</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> to 2 × 10 <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">19</sup> cm <sup xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">-3</sup> , the npn microstructure efficiency decreases from 15.9% to 9%, respectively. Although the efficiency is degraded considerably for higher doping levels, the structure still achieves a competitive efficiency at higher doping levels, for which its cost is greatly reduced, in comparison with thin film solar cells. Moreover, using higher doping permits lesser wafer area which could be beneficial for large area solar cells design.design.

Enhanced Sodium Storage Performance of Co7Se8 Enabled Through In Situ Formation of a Nanoporous Architecture

AbstractAs one of the potential next‐generation energy storage systems, sodium ion batteries possess the advantages of Na natural resources and relatively low cost. However, the serious volume changes and poor cycle stability of the anode materials hinder the further application of sodium ion batteries. Herein, a facile and green method has been proposed to fabricate a high performance Co7Se8@C anode with an in situ formed porous architecture. Thanks to the synergetic effects of the in situ formed porous structure and enhanced electron conductivity, the Co7Se8@C anode displayed superior electrochemical performances compared with the bare Co7Se8 anode. In detail, the Co7Se8@C anode exhibited superior rate capability of 477.1 mAh g−1 at a current density of 4000 mA g−1 and excellent cycling stability (high capacity retention rate of 83.9 % after 300 cycles at 200 mA g−1). This strategy not only provides opportunity for practical application but also provides potentially new direction for future research.

Boosting fast lithium ion storage of Li4Ti5O12 by synergistic effect of vertical graphene and nitrogen doping

The advancement of power-type lithium ion batteries (LIBs) mainly depends on the construction of electrodes with superior electronic & ionic conductivity. In this work, a synergistic combination of nitrogen doped Li 4 Ti 5 O 12 (N-LTO) nanoparticles and highly conductive vertical graphene (VG) skeleton is proposed to obtain ultrafast Li ion storage performance via a facile hydrothermal-nitridation method. The as-synthesized composite nanosheets are composed of interconnected N-LTO shell and VG core to form the final N-LTO/VG core-shell arrays, which are systematically studied as the anodes of LIBs. In virtue of the positive synergistic effect of high conductive VG backbone and nitrogen doping, overwhelming advantages including high specific surface area, superb structural stability and enhanced conductivity are achieved in the well-designed N-LTO/VG electrodes. Accordingly, the as-synthesized N-LTO/VG electrode shows outstanding high rate capacity (142.5 mAh g −1 at 20 C) and superior long-term cycling stability (capacity retention of 98.9% after 10000 cycles at 5 C), better than LTO/VG electrode without N doping. Our research provides a new strategy for the synthesis of high-performance hybrid electrodes for application in power-type LIBs. N-doped Li 4 Ti 5 O 12 (N-LTO) are rationally anchored on highly conductive vertical graphene (VG) skeleton forming N-LTO/VG core-shell arrays and demonstrated with noticeable lithium ion storage performance with superior high-rate capability and good cycling stability.

Improved superconducting properties in graphene-doped MgB2 bulks prepared by high energy ball milling

MgB2 bulks with graphene doping were synthesized by high energy ball milling process. The effect of high energy ball milling and graphene doping on the microstructure and critical current density of MgB2 was studied systematically. The samples were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and physical property measurement system (PPMS), respectively. The densities of ball-milled graphene-doped samples were larger than those of pure samples. The superconducting properties of MgB2 could be increased by the high energy ball milling process, in comparison with the sample prepared by grinding process. Moreover, the significant improvement of superconducting properties for ball-milled MgB2 samples could be achieved with the addition of graphene. The combination of graphene doping and suitable ball milling could refine the grain and improve the inter-grain connectivity of MgB2. MgB2 with 3 at% graphene doping prepared by high energy ball milling with 2 h exhibited very high critical current density of 6.4 × 105 A/cm2 at 20 K and 0 T.

Hierarchical Iron-Doped Nickel Diselenide Hollow Spheres for Efficient Oxygen Evolution Electrocatalysis

Explorin gearth-abundant oxygen evolution reaction electrocatalysts is attracting tremendous attention but still remains challenging. In this study, we design and synthesize hierarchical iron-doped nickel selenides with hollow structure and tunable composition. Benefiting from the synergistic effects of high specific surface area and optimal heteroatom doping, 5% Fe doped NiSe2 hollow spheres present excellent performances, exhibiting a 10 mA cm–2 current density at the overpotential as low as 231 mV and long-term stability for 20 h at 15 mA cm–2 in the basic medium.

Improving p-to-n transition and detection range of bimodal hydrogen-sensitive nanohybrids of hole-doped rGO and chemochromic Pd-decorated-MoO3 nanoflakes

Detection of hydrogen (H2) over a wide concentration range (from parts-per-million levels to 4%) is necessary for safety in using hydrogen-fuel cell systems. For this purpose, our development of H2 sensitive nanohybrids of reduced graphene oxide (rGO) and chemochromic palladium-decorated molybdenum trioxide (Pd:MoO3) nanoflakes is presented. Additionally, the nanohybrids were employed as the active channel in a thin film transistor platform to invest informative characteristics for understanding their electrical properties and sensing mechanism. Through sensing measurements, (i) phenomena relating to response saturation and reversed behavior of gas sensors towards high exposure doses (i.e., p-to-n transition) and (ii) doping effects on the p-to-n transition and detection range of the hybrid materials are clarified. With combining electrical and visual output signals, the bimodal devices using the hole-doped nanohybrids can detect H2 over a wide concentration range (from 10 ppm to over 10%) at room temperature. Our results reveal opportunities for further development and improvement of hybrid nanomaterials and chemical sensors having a large sensing capability.

Platinum supported on multifunctional titanium cobalt oxide nanosheets assembles for efficient oxygen reduction reaction

To move towards the successful commercialization of fuel cells, emphasizing solely on the catalytic activity is not sufficient, and requirements on performance stability are also urgently to be solved. In this work, we describe a facile and robust strategy to the development of a novel Pt based catalyst with binary titanium cobalt oxide as the support. The binary titanium cobalt oxide nanotubes are characterized with hierarchical tubular porous and hollow structures that constructed by ultrathin interconnected nanosheets assembles (labeled as Ti0.8Co0.2O2 NTAs). The resultant catalyst (Pt/Ti0.8Co0.2O2 NTAs) exhibited much higher mass activity for oxygen reduction reaction (ORR) compared with the commercial Pt/C catalyst, and it also possesses excellent structure stability. The experimental data demonstrates that the novel support plays a significant role in the enhanced ORR activity, which not only acts as a robust and desirable support to afford a high dispersion for Pt nanoparticles, but also as a co-catalyst to boost the activity of the resultant catalyst via the modulation of the electronic structures of the supported Pt atoms. This work opens a new path for maximizing the ORR activity and durability by introducing porous binary titanium based oxides as the Pt support, which combines the merits of high stability, co-catalysis and doping effects.

Platinum decorated hierarchical porous structures composed of ultrathin titanium nitride nanoflakes for efficient methanol oxidation reaction

Alloying Pt electrocatalysts with the second transition metal (e.g., Fe, Co, Ni and Cu) is an effective strategy to boost the methanol oxidation reaction (MOR) and simultaneously reduce the catalyst cost for the direct methanol fuel cells. However, the durability issues caused by the leaching of the transition metals for prolonged time and carbon corrosion hinder the practical applications of the Pt alloys. Herein, for the first time, a facile and robust strategy is developed to synthesize titanium nitride and copper doped titanium nitride with porous and hierarchical tubular structures (labeled as TiN NFs and Ti0.9Cu0.1N NFs, respectively). When used as the Pt support, both of Pt/TiN NFs and Pt/Ti0.9Cu0.1N NFs exhibit much enhanced activity and durability compared with the commercial Pt/C catalyst. The experimental data confirms that the leaching of the transition metal can be significantly impeded by this strategy while their advantageous properties that favors MOR activity for the Pt based catalysts are maintained. This work opens a new path for maximizing the MOR activity and stability by introducing porous binary transition metal nitride as the Pt support, which integrates the advantages of high stability, co-catalysis and doping effects.

Effect of high Fe doping on Raman modes and optical properties of hydrothermally prepared SnO2 nanoparticles

Fe-doped tin dioxide nanoparticles SnO2:Fe (x%) with x ranging from 0 to 20 were elaborated by a performed hydrothermal method. A deep structural study on the obtained nanoparticles was carried out using X-ray diffraction (XRD), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. The XRD measurements revealed that the rutile structure of the SnO2 was kept even for high iron concentrations. It is also observed that when iron amount increases the grain size decreases and the band gap is obviously red shifted. HRTEM imaging shows a good crystallinity of the elaborated NPs and confirm the grain size magnitude deduced from XRD measurements. The Raman modes associated to ferric phases are absent in the Fe-doped spectra which is in agreement with the XRD and HRTEM results proving the formation of SnO2:Fe solid phase. The Raman A1g mode seems to be strongly affected by the morphology transformation undergone by SnO2 NPs and by the induced local symmetry break when introducing iron. Forbidden Raman phonon modes were detected and an enhancement of the (110) surface oxygen bridging seems to follow the iron doping. This latter structural feature seems to present a major contribution to the notable enhancement of hydroxyl groups’ adsorption on the Fe-doped SnO2 surface. The variation of the Urbach energy Eu with Fe amount is discussed and is found to be in accordance with the different interpretations. The PL spectra reveals that the UV-violet band of the SnO2 NPs was affected by iron presence and the induced non-systematic variation of this emission was discussed. A decrease in visible emission was noted when introducing iron revealing that Fe doping affects the density of singly charged oxygen vacancies.

Solution-processed nitrogen-rich graphene-like holey conjugated polymer for efficient lithium ion storage

Preparing well-defined single-layer two-dimensional (2D) holey conjugated polymers (HCP) is very challenging. Here, we report a bottom-up method to produce free-standing single-layer nitrogen-rich graphene-like holey conjugated polymers (NG-HCP) nanosheets through solution-process. The as-prepared 2D NG-HCP sheet possesses a thickness of 1.0 ± 0.2nm and consists of graphene-like subunits as well as homogeneous hexagonal micropores (ca. 11.65Å). The synergistic effect of high porosity, heteroatomic doping and good dispersity of NG-HCP nanosheets make them suitable as excellent anode materials for Li-ion batteries (LIBs), leading to an extremely high reversible capacity of 1320mAhg−1 (at 20mAg−1), a good rate performance, and an excellent cycle life with an approximate 100% Coulombic efficiency for more than 600 cycles. Our findings would open new opportunities to develop state-of-the-art free-standing 2D-HCP materials for low-cost and high performance energy storage as well as optoelectronic devices.

Controllable Synthesis of Mesoporous Sulfur-Doped Carbon Nitride Materials for Enhanced Visible Light Photocatalytic Degradation.

Mesoporous sulfur-doped graphitic carbon nitride (MCNS) materials were successfully synthesized using thiourea as a low-cost precursor and SiO2 gel solution as a template through a simple thermal condensation method. The effects of three synthesis key factors, namely, the reaction temperature, the reaction time, and the weight ratio of SiO2/thiourea, and also their interactions on the removal rate of methyl orange (MO) were investigated using response surface methodology, and the samples were subjected to several characterization techniques. Results showed that the optimized physicochemical properties could be achieved for the MCNS samples by controlling the synthesis key factors, and it was found that the reaction temperature and the reaction time had significant influences on the MO photocatalytic removal. Among bulk graphitic carbon nitride (g-C3N4), CN (undoped g-C3N4), CNS (sulfur-doped g-C3N4 without template), and TiO2 (Degussa P25) samples, the optimized MCNS-4 illustrated the highest photocatalytic activity toward the removal of MO under visible light irradiation. The enhanced performance originated from the synergistic effects of high surface area, mesoporous texture, sulfur doping, and high visible light absorption, which were helpful for the separation and transportation of the photogenerated electron-hole pairs. Furthermore, MCNS-4 revealed high reusability and stability without any significant decrease in its efficiency. Our findings not only confirm the importance of simultaneous sulfur doping and mesoporous structure to synthesize highly active photocatalysts but also might provide a new insight into textural engineering of carbon nitride materials only by the optimization of the synthesis key variables, considering their interactions without relying on extra metal oxides.

Direct observation of dramatically enhanced hole formation in a perovskite-solar-cell material spiro-OMeTAD by Li-TFSI doping

Electron spin resonance (ESR) spectroscopy of 2,2′,7,7′-tetrakis-(N,N-di-p-methoxyphenylamine)9,9′-spirobifluorene (spiro-OMeTAD) thin films and perovskite (CH3NH3PbI3)/spiro-OMeTAD layered films are reported. Clear ESR signals (g = 2.0030) were observed by adding a dopant lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI) to the spiro-OMeTAD thin films, which directly showed the spin (hole) formation in spiro-OMeTAD by the Li-TFSI doping. The number of spins in the spiro-OMeTAD thin film has increased by more than two orders of magnitude by the Li-TFSI doping under dark conditions, which demonstrates from a microscopic viewpoint that Li-TFSI has high doping effects for the spiro-OMeTAD thin films. Under simulated solar irradiation, the spin density in the spiro-OMeTAD thin films and the perovskite/spiro-OMeTAD layered films largely increased by the Li-TFST doping due to the formation of long-lived holes in spiro-OMeTAD. The transient responses of the number of photogenerated spins, Nspin, of the layered films upon the light irradiation showed the increase and the decrease in the Nspin due to the hole transfer and recombination at the perovskite/spiro-OMeTAD interface. The states of long-lived holes in the spiro-OMeTAD layers were analyzed using the simulation of the ESR spectra, which reveals the mobile photogenerated holes with a lifetime &amp;gt;10 μs.

High Zr doping effects on the microstructural and optical properties of Mn3 O4 thin films along with ethanol sensing

Transition metal oxides as transparent conducting oxides (TCOs) films, with high optical transparency (≥82%), various valence states and p-type conductivity are used in a several physical domains. This work covers the physical study of Zr doped Mn3O4 semiconductor thin films using a spray pyrolysis method where Zr content varies in starting solutions from 0 to 20at.%. The impact of this work is to offer some understanding of microscopic effects of relatively high doping Zr and then correlate these effects with the macroscopic properties for interesting applications especially gas sensor. In fact, the addition of Zr ions pointed out the reduction of crystallite size (24.1 (nm)) with 20at.% doping allowing a better adsorption of gas molecules. In addition, it promotes the increase of optical gap (2.92eV) with 6at.% doping which is a useful parameter for some optical devices. X-ray diffraction (XRD), Raman spectroscopy, FTIR spectroscopy, atomic force microscopy (AFM) and EDAX techniques were used. It is found that these films crystallized in spinel type tetragonal hausmmanite structure. The gas sensing activity of these thin films (0, 6, 12 and 20at.% Zr) was examined with Ethanol. The performances of these last four sensing layers were compared. All the tests were performed at different working temperatures Twork=125, 150, 175 and 225°C and under two gas concentrations: 0.1% and 0.5% ethanol using dry air as carrier gas. The films exhibited noticeably ethanol sensing especially the sample doped with 6% of zirconium exhibits the most excellent sensing performance since it showed a clear response already at a low ethanol concentration of 0.1%.

Modeling, fabrication and measurement of a novel CMOS UV/blue-extended photodiode

A new complementary metal oxide semiconductor UV/blue-extended photodiode was presented for light detection in the UV/blue spectral range. Photoelectric characteristics of this presented photodiode were studied by numerical modeling and device simulation. Technology computer aided design simulation was done first to analyze its photoelectric characteristics. The structure characteristic and depletion situation of space between two adjacent P+ anodes were discussed. The reverse characteristic, spectral response characteristic and DC characteristic were discussed in detail. For the numerical modeling, dead layer effect is considered in the building of analytical mode. Dead layer is a space in which the boron doping profile decreases towards the surface due to high doping effects and boron redistribution, which affects the sensitivity of photodiode in the UV range seriously. Reverse characteristics and spectral response characteristics were modeled and analyzed typically. At last, silicon test results were given and compared with the simulated result, which shows reasonable match for each.

Improved two-dimensional responsivity physical model of a CMOS UV and blue-extended photodiode

A CMOS UV and blue-extended photodiode is presented and fabricated for light detection in the ultraviolet/blue spectral range. An octagon homocentric ring-shaped geometry is used to improve the ultraviolet responsivity and suppress edge breakdown. This paper has established a two-dimensional responsivity physical model for the presented photodiode and given some numerical analyses. The dead layer effect, which is caused by the high-doping effects and boron redistribution, is considered when analyzing the distribution of the current of the proposed UV and blue-extended photodiode. In the dead layer, the boron doping profile decreases towards the surface. Simulated results illustrate that the responsivity in the UV range is obviously decreased by the effect of the dead layer, while it is not affected in the visible and near-infrared part of the spectrum. The presented photodiode is fabricated and the silicon tested results are given, which agree well with the simulated ones.

Hierarchical porous and N-doped carbon nanotubes derived from polyaniline for electrode materials in supercapacitors

Open carbon nanotube materials with hierarchical porosity and N-doping are prepared from polyaniline nanotubes via a combination method of pre-carbonization and post-KOH activation. The morphology, pore texture and surface properties of the carbon materials are investigated by scanning electron microscopy (SEM), transmission electron microscopy (TEM), N2 adsorption, X-ray photoelectron spectroscopy (XPS), energy dispersive spectroscopy (EDS), Fourier transform infrared spectroscopy (FTIR) and Raman spectroscopy. The prepared carbon materials have a typical hierarchical pore texture and very high specific surface area up to 3253 m2 g−1. The electrochemical capacitive performance of the prepared carbons was systematically investigated in the 6 M KOH electrolyte. HPCT-4 exhibits high charge storage capacity with a specific capacitance of 365.9 F g−1 at a current density of 0.1 A g−1, good rate capability of 60% in the range of 0.1–10 A g−1, and excellent stability over 10 000 cycles. The high capacitive performance could be due to the hierarchical porosity combined with high effective surface area and heteroatom doping effects, resulting in both electrochemical double layer and Faradaic capacitance contributions.

High magnetic field phase diagram in electron-doped manganites La(0.4)Ca(0.6)Mn(1-y)Cr(y)O3.

We report the charge-order to ferromagnetic phase transition induced by pulsed high magnetic field and impurity doping effects in manganites La0.4Ca0.6(Mn1−yCry)O3 (0 ≤ y ≤ 0.2). Significant charge-order suppression and ferromagnetic tendency upon the Cr3+-doping are evidenced, and three different ground states are identified, namely the charge-order state, the phase separated state, and the spin-glass like state. Phase diagram in the H-y plane at 4.2 K is determined by the high magnetic field study, in which the charge-order and ferromagnetic phase boundary is clearly figured out. The critical magnetic field for melting the charge-order phase of La0.4Ca0.6MnO3 is revealed to reach up to 46 T at 4.2 K. Interestingly, distinct responses of the three states to the high magnetic field are observed, indicating the special physics regarding the charge order melting process in each state. The mechanism of the doping induced charge-order suppression and ferromagnetism promotion can be understood by the competition between the antiferromagnetic interaction of Cr-Mn and local enhancement of electron hopping by Cr3+.

First-principle study on the effect of high Pr doping on the optical band gap and absorption spectra of TiO2

Nowadays, the studies on band gap and absorption spectrum of TiO2 doped with Pr lead to opposite conclusions. Two experimental results about red-shift and blue-shift are reported in the literature. We have set up models for pure TiO2 and different doping concentrations of Pr-doped TiO2 to calculate the electronic structure and absorption spectrum based on the first-principle plane-wave ultrasoft pseudopotential in terms of the density functional theory (DFT) to slove the above problem. Results indicate that under the condition of heavy doping Pr, compared with the pure TiO2, as the Pr concentration increases the atomic charge of the doped system reduces and the total energy of the doped system becomes higher, and its formation energy will be greater. This makes the stability decline, the band gap narrowed, the absorption spectrum red-shift, and the absorption strength more significant. The results of the calculation is in agreement with the experimental data.