掺杂对2H-MoTe2光电特性影响的第一性原理研究

MoTe₂是一种非空间反演对称性半导体,由线性偏振光照射,在无偏压条件下可以直接产生光电流,但是非常微弱.掺杂可以改变电子能带结构和降低空间反演对称性,从而有效的增强光电流.本文基于非平衡格林函数-密度泛函理论,采用第一性原理,计算了本征、Nb掺杂、Ti掺杂和W掺杂2H-MoTe₂的能带结构、透射谱和光电流.能带结构表明：Nb掺杂使半导体2H-MoTe₂能带穿越费米能级,转变为金属特性;Ti和W掺杂减小了2H-MoTe₂的带隙,能带没有穿越费米能级,依然为半导体.掺杂都降低2H-MoTe₂的反演对称对称性,从本征的D_3h转变为C_s.从而在线偏振光的照射下可以有效的提高2H-MoTe₂的光电流.同时,发现掺杂可以提高单层2H-MoTe₂在低光子能量下的消光比,如Nb和Ti掺杂单层2H-MoTe₂分别在光子能量1.1 eV和1.2 eV处取得39.48和28.48的高消光比...     

Asymmetry in electrical properties of Al‐doped TiO2 film with respect to bias voltage

The energy diagram of RuO₂/Al‐doped TiO₂/RuO₂ structures was estimated from the capacitance–voltage and leakage current density–voltage curves. The Al‐doping profile in TiO₂ film was varied by changing position of the atomic layer deposition cycle of Al₂O₃ during the atomic layer deposition of 9 nm‐thick TiO₂ film. The interface between the TiO₂ film and the RuO₂ electrode containing Al‐doping layer showed a higher Schottky barrier by 0.1 eV compared with the opposite interface without the doping layer. The evolution of various leakage current profiles upon increasing the bias with opposite polarity could be well explained by the asymmetric Schottky barrier. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Influence of tetrabutylammonium hexafluorophosphate (TBAPF6) doping level on the performance of organic light emitting diodes based on PVK:PBD blend films

The effect of doping level of tetrabutylammonium hexafluorophosphate (TBAPF₆) on the performance of single-layer organic light emitting diodes (OLEDs) with ITO/PVK:PBD:TBAPF₆/Al structure were investigated where indium tin oxide (ITO) was used as anode, poly(9-vinylcarbazole) (PVK) as hole-transporting polymeric host, 2-(4-biphenylyl)-5-phenyl-1,3,4-oxadiazole (PBD) as electron-transporting molecule and aluminium (Al) as cathode. It was found that the doped devices underwent a unique transition at the first voltage scan as indicated by drastically increasing of current at certain applied voltage. After the transition, the threshold voltage for current injection as well as the turn-on voltage decreased significantly as compared to the undoped device. The current injection threshold voltage and turn-on voltage decreased with the increase of TBAPF₆ doping level. More importantly, a relatively low current injection threshold voltage of 3 V has been achieved by doping a significant amount of TBAPF₆ (weight ratio greater than five) in the single-layer OLED based on PVK:PBD blend films with high work function Al metal as cathode. The significant improvement was attributed to the reduction of both electron and hole injection energy barriers caused by accumulation of ionic species at the interface.     

Structural, electrical and optical properties of TiO2 doped WO3 thin films

TiO₂ doped WO₃ thin films were deposited onto glass substrates and fluorine doped tin oxide (FTO) coated conducting glass substrates, maintained at 500 °C by pyrolytic decomposition of adequate precursor solution. Equimolar ammonium tungstate ((NH₄)₂WO₄) and titanyl acetyl acetonate (TiAcAc) solutions were mixed together at pH 9 in volume proportions and used as a precursor solution for the deposition of TiO₂ doped WO₃ thin films. Doping concentrations were varied between 4 and 38%. The effect of TiO₂ doping concentration on structural, electrical and optical properties of TiO₂ doped WO₃ thin films were studied. Values of room temperature electrical resistivity, thermoelectric power and band gap energy (E_g) were estimated. The films with 38% TiO₂ doping in WO₃ exhibited lowest resistivity, n-type electrical conductivity and improved electrochromic performance among all the samples. The values of thermoelectric power (TEP) were in the range of 23-56 μV/K and the direct band gap energy varied between 2.72 and 2.86 eV.     

Laser-induced doping of GaAs

Thin layers of GaAs are heavily doped locally by laser induced Se or Zn diffusion. H₂Se or diethylzinc gases are used to provide Se or Zn dopant atoms. The surface is locally heated with 3 ns light pulses from a Q-switched frequency doubled Nd-YAG laser. The doping process is described in detail. Doping profiles and sheet carrier concentrations are measured as a function of substrate temperature, laser fluence and processing time. Dopant concentrations of more than 10²¹ cm^–3, with a thickness of the doped layer of less than 20 nm can be achieved.     

Bond cutting in Cs‐doped tris(8‐hydroxyquinoline) aluminium

A series of Cs 4d and Al 2p spectra associated with valence‐band and cut‐off spectra have been used to characterize the interaction between caesium and tris(8‐hydroxyquinoline) aluminium (Alq₃) molecules in a Cs‐doped Alq₃ layer. The Cs 4d and Al 2p spectra were tuned to be very surface sensitive by selecting a photon energy of 120 eV at the National Synchrotron Radiation Research Center, Taiwan. A critical Cs concentration exists, above which a new Al 2p signal appears next to the Al 2p peak of Alq₃ in the lower binding‐energy side. The Al 2p signal was analyzed and assigned as being contributed from a mixture of Alq₂, Alq and Al. Experimental data supported the observation that bond cutting of Alq₃ by the doped Cs atoms occurred at high Cs doping concentration.     

Electronic and optical properties of pure and Mo doped anatase TiO2 using GGA and GGA+U calculations

Comparative GGA and GGA+U calculations for pure and Mo doped anatase TiO₂ are performed based on first principle theory, whose results show that GGA+U calculation provide more reliable results as compared to the experimental findings. The direct band gap nature of the anatase TiO₂ is confirmed, both by using GGA and GGA+U calculations. Mo doping in anatase TiO₂ narrows the band gap of TiO₂ by introducing Mo 4d states below the conduction band minimum. Significant reduction of the band gap of anatase TiO₂ is found with increasing Mo doping concentration due to the introduction of widely distributed Mo 4d states below the conduction band minimum. The increase in the width of the conduction band with increasing doping concentration shows enhancement in the conductivity which may be helpful in increasing electron–hole pairs separation and consequently decreases the carrier recombination. The Mo doped anatase TiO₂ exhibits the n-type characteristic due to the shifting of Fermi level from the top of the valence band to the bottom of the conduction band. Furthermore, a shift in the absorption edge towards visible light region is apparent from the absorption spectrum which will enhance its photocatalytic activity. All the doped models have depicted visible light absorption and the absorption peaks shift towards higher energies in the visible region with increasing doping concentration. Our results describe the way to tailor the band gap of anatase TiO₂ by changing Mo doping concentration. The Mo doped anatase TiO₂ will be a very useful photocatalyst with enhanced visible light photocatalytic activity.     

First principles study of carrier activity,lifetime and absorption spectrum to investigate effects of strain on the photocatalytic performance of doped ZnO

Doping of isovalent (S, Se, and Te) elements in ZnO is a new doping method. However, the factors affecting the photocatalytic performance of a doped system by triaxial strain are often ignored. In this study, we have applied strain on model and performed first-principle calculation to investigate the effect of triaxial strain on the stability of the doped system, red shift of the absorption spectrum, electric dipole moment, and carrier lifetime. Calculation results showed that all doped systems exhibited high binding energy and stability under unstrained conditions. However, when the applied strain was increased, the energy of all the systems increased, and the stability decreased. The stability, red shift of absorption spectrum, electric dipole moment, and carrier lifetime of all doped systems were studied. When the tensile strain was 5%, the red shift of the absorption spectrum and the electric dipole moment of the doped system (Zn₃₆SO₃₅) were the largest. Moreover, the carrier lifetime of the doped system (Zn₃₆SO₃₅) was the longest. Considering the red shift of the absorption spectrum, electric dipole moment, and carrier lifetime, the photocatalytic performance of the doped system (Zn₃₆SO₃₅) was the best, when the tensile strain was 5%.     

Ⅲ族元素掺杂对SnO2电子结构及电学性能的影响

采用密度泛函理论研究了Ⅲ族元素掺杂对SnO₂电子结构及电学性能的影响.态密度分析结果表明，以替代位存在的Ⅲ族杂质均使SnO₂的费米能级明显向低能态方向移动，使得价带顶不完全填满，因此在SnO₂中均充当受主作用.部分态密度分析结果表明，相对于掺Al的SnO₂，Ⅲ族元素中的Ga及In对费米能级附近态密度贡献较大，其主要贡献来自Ga3d态或In4d态，这预示着在SnO₂中掺Ga或In能实现更好的p型掺杂效果.电离能计算结果进一步表明，在Al，Ga及In三种元素中，替位In有最小的电离能(0.06 eV)，这说明其在SnO₂中能形成最浅的受主能级，因而在同等掺杂情况下，可引入最高浓度的空穴，从而实现最佳的p型掺杂效果. 关键词： 密度泛函理论 2')" href="#">SnO₂ Ⅲ族元素掺杂 电子结构     

Electron field emission from boron doped microcrystalline diamond

Field emission properties of hot filament chemical vapor deposited boron doped polycrystalline diamond have been studied. Doping level (N_B) of different samples has been varied by the B/C concentration in the gas feed during the growth process and doping saturation has been observed for high B/C ratios. Threshold field (E_th) for electron emission as function of B/C concentration has been measured, and the influences of grain boundaries, doping level and surface morphology on field emission properties have been investigated. Carrier transport through conductive grains and local emission properties of surface sites have been figured out to be two independent limiting effects in respect of field emission. Emitter current densities of 500 nA cm⁻² were obtained using electric fields less than 8 V/μm.     

Effect of Mg doping on the electrical properties of SnO2 nanoparticles

Sol-gel derived Mg doped tin oxide (Sn_1−xMg_xO₂) nanocrystals were synthesized with x ranging between 0.5 and 7 at. %. Characteristic single phase tetragonal structure of pure and doped samples was obtained and doping saturation was inferred by X-ray diffraction analysis. Structural, morphological and phase informations were obtained by high resolution transmission electron microscope, field emission scanning electron microscope and X-ray photoelectron spectroscopy respectively whereas bonding information was obtained from Fourier transformed infrared spectroscopy. Measurement of different electrical parameters with frequency (200 Hz-10⁵ Hz) has been carried out at room temperature. Ultrahigh dielectric constant and metallic AC conductivity were observed for undoped tin oxide and the profiles reflected highly sensitive changes in the atomic and interfacial polarizability generated by doping concentrations. Relaxation spectra of tangent loss of any sample did not show any loss peak within the frequency range. Both the grain and grain boundary contributions are observed to increase as the doping concentration increased. Results of first principle calculation based on density functional theory indicated effective Fermi level (E_F) suppression due to Mg doping which is responsible for the experimentally observed conductivity variation. AC conductivity was found to depend strongly on the doping concentration and the defect chemistry of the compound. Mg doped SnO₂ may find applications as a low loss dielectric and high density energy storage material.     

Synthesis,photophysical properties,and photocatalytic applications of Bi doped NaTaO3 and Bi doped Na2Ta2O6 nanoparticles

Phase formation and photophysical properties of bismuth doped sodium tantalum oxide (perovskite, defect pyrochlore) nanoparticles prepared by a hydrothermal method were studied in detail. It was revealed that the synthesis conditions like NaOH concentration and bismuth precursor (NaBiO₃·2H₂O) markedly affect the crystal structure of sodium tantalum oxide. At low NaOH concentration and high bismuth precursor (NaBiO₃·2H₂O) content, Bi doped Na₂Ta₂O₆ (defect pyrochlore) phase was predominantly formed, while at higher NaOH concentration, Bi doped NaTaO₃ (perovskite) phase was formed. It was observed that the defect pyrochlore (Bi doped Na₂Ta₂O₆) phase was formed and stabilized by the presence of dopant precursor (NaBiO₃·2H₂O). The chemical analysis of the samples confirmed the doping of Bi³⁺ cations in both phases. Doping of bismuth enabled visible light absorption up to 500 nm in perovskite and defect pyrochlore type sodium tantalum oxide. Bi doped NaTaO₃ samples showed better performance for the photocatalytic degradation of rhodamine B than that of Bi doped Na₂Ta₂O₆, under visible light irritation (λ>420 nm). The present results shed light on phase formation of sodium tantalate and these results are useful in understanding properties of NaTaO₃ based compounds, synthesized by the hydrothermal method.     

基于量子点和MEH-PPV的白光发光二极管的研究

利用无机纳米材料与有机聚合物材料相结合的方法制备白光发光二极管器件, 研究了蓝光量子点QDs(B)掺杂聚[2-甲氧基-5-(2-乙基己氧基-1, 4-苯撑乙烯撑](MEH-PPV) 复合体系的发光特性及量子点QDs(B) 掺杂浓度(质量分数)不同对器件发光特性的影响. 制备了ITO/PEDOT:PSS/MEH-PPV:QDs(B)/LiF/Al 结构的电致发光器件, 测试了器件的电致发光光谱和电学、光学特性. 当QDs掺杂浓度为40%, 驱动电压为8 V时器件能得到较为理想的白光发射. 同时, 对比研究了非掺杂体系的发光特性, 制备了结构为ITO/PEDOT:PSS/MEH-PPV/QDs(B)/LiF/Al的器件, 掺杂体系相较于非掺杂体系, 器件的最大亮度增大, 启亮电压降低, 并分析了掺杂体系器件性能改善的原因.     

Li掺杂8-羟基喹啉铝的密度泛函理论研究

采用密度泛函理论研究了Li原子掺杂8-羟基喹啉铝(Alq₃)分子的几何构型、 前线分子轨道及电子转移特性. 研究结果表明, Li原子掺杂Alq₃后, Li原子与Alq₃的O, N原子键合, 形成电子转移复合物. Li原子将部分电子转移到Alq₃的吡啶环上, 在Alq₃的带隙内形成施主能级, 这种n型掺杂结构有效地提高了电子的传输效率; 但过多的Li原子的掺杂会使Alq₃分解, 从而减弱其电子传输能力. 为使Alq₃的电子传输能力达到最高, Li原子的掺杂应保持在2:1左右的比例.     

不同主体双发光层白色有机电致发光器件的性能研究

制备了结构为ITO/NPB/CBP:TBPe:rubrene/BAlq:Ir(piq)₂(acac)/BAlq/Alq₃/Mg:Ag的白色磷光有机电致发光器件.利用两种不同的主体材料,即用双载流子传输型主体材料CBP掺杂荧光染料TBPe及rubrene作为蓝光和橙黄光发光层;用电子传输型主体材料BAlq掺杂磷光染料Ir(piq)₂(acac)作为红色发光层.以上双发光层夹于空穴传输层NPB与具有电子传输性的阻挡层BALq之间.讨论了如何控制 关键词： 有机电致发光 磷光染料 掺杂 白光     

Influences of Al doping on the electronic structure of Mg(0001) and dissociation properties of H2

By using the density functional theory method, we systematically study the effects of the doping of an Al atom on the electronic structures of the Mg(0001) surface and on the dissociation behaviors of H₂ molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansion of a clean Mg(0001) surface to contraction, due to the redistribution of electrons. After doping, the work function is enlarged, and the electronic states around the Fermi energy have a major distribution around the doping layer. For the dissociation of H₂ molecules, we find that the energy barrier is enlarged for the doped surfaces. In particular, when the Al atom is doped at the first layer, the energy barrier is enlarged by 0.30 eV. For different doping lengths, however, the dissociation energy barrier decreases slowly to the value on a clean Mg(0001) surface when the doping layer is far away from the top surface. Our results well describe the electronic changes after Al doping for the Mg(0001) surface, and reveal some possible mechanisms for improving the resistance to corrosion of the Mg(0001) surface by doping of Al atoms.     

Bond cutting in K‐doped tris(8‐hydroxyquinoline) aluminium

A series of Al 2p, K 2p, O 1s and N 1s core‐level spectra have been used to characterize the interaction between potassium (K) and tris(8‐hydroxyquinoline) aluminium (Alq₃) molecules in the K‐doped Alq₃ layer. All core‐level spectra were tuned to be very surface sensitive in selecting various photon energies provided by the wide‐range beamline at the National Synchrotron Radiation Research Center, Taiwan. A critical K concentration (x = 2.4) exists in the K‐doped Alq₃ layer, below which the K‐doped atoms generate a strained environment near the O and N atoms within 8‐quinolinoline ligands. This creates new O 1s and N 1s components on the lower binding‐energy side. Above the critical K coverage, the K‐doped atoms attach the O atoms in the Al—O—C bonds next to the phenoxide ring and replace Al—O—C bonds by forming K—O—C bonds. An Alq₃ molecule is disassembled into Alq₂ and Kq by bond cutting and bond formation. The Alq₂ molecule can be further dissociated into Alq, or even Al, through subsequent formations of Kq.     

High-efficiency p–i–n organic light-emitting diodes with a novel n-doping electron transport layer

We demonstrate p–i–n organic light-emitting diodes (OLEDs) incorporating an n-doping transport layer which comprises 8-hydroxy-quinolinato lithium (Liq) doped into 4′7-diphyenyl-1,10-phenanthroline (Bphen) as ETL and a p-doping transport layer which includes tetrafluro-tetracyano-quinodimethane (F₄-TCNQ) doped into 4,4′,4″-tris(3-methylphenylphenylamono) triphenylamine (m-MTDATA). In order to examine the improvement in the conductivity of transport layers, hole-only and electron-only devices are fabricated. The current and power efficiency of organic light-emitting diodes have been improved significantly after introducing a novel n-doping (Bphen: 33 wt% Liq) layer as an electron transport layer (ETL) and a p-doping layer composed of m-MTDATA and F₄-TCNQ as a hole transport layer (HTL). Compared with the control device (without doping), the current efficiency and power efficiency of Device C (most efficient) is enhanced by approximately 51% and 89%, respectively, while driving voltage is reduced by 29%. This improvement is attributed to the improved conductivity of the transport layers that leads to the efficient charge balance in the emission zone.     

基于金纳米棒@二氧化硅表面等离子体共振增强的有机太阳能电池

把包裹SiO₂的金纳米棒（Au NRs@SiO₂）掺杂到有机太阳能电池的活性层中,利用表面等离子体共振效应来增强活性层对光的吸收,从而提高有机太阳能电池的能量转换效率。研究了不同掺杂浓度和不同包裹厚度对电池性能的影响。结果表明,掺杂浓度为1.5%时,器件性能最佳,能量转换效率达到4.02%;SiO₂壳层厚度为3 nm时,转换效率达到4.38%,较标准电池提升了29.2%。     

Investigation of electronic structure of Nd-doped TiO2 nanoparticles using synchrotron radiation photoelectron spectroscopy

Doping with transition metal ions in TiO₂ has been found effective to modify the electronic structure of TiO₂ nanoparticles. Application of synchrotron radiation photoelectron spectroscopy (SRPES) to Nd-doped TiO₂ nanoparticles revealed that there existed different peak positions and structure with different doping concentration in the valence band spectra. From the onset of valence band spectrum, it was observed that doping Nd ions alters the electronic structure and makes the band gap of TiO₂ narrow.