Valence band offsets of the strained and longitudinally relaxed diamond/c-BN superlattices

The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride （c-BN） （110） superlattice are investigated by the plane wave density functional theory approach and using the on-site core electron as a reference energy level. For the strained diamond/c-BN superlattice, the valence band offset of around 1.50 eV is in good agreement with those using all the electrons methods. As for the longitudinally relaxed superlattice, the valence band offset of around 1.28 eV is smaller than that of the strained superlattice. The reason for this is mainly due to the split of the valence band maximum caused by the anisotropic strain.

Direct calculations on the band offsets of large-latticemismatched and heterovalent Si and III-V semiconductors

Band offset in semiconductors is a fundamental physical quantity that determines the performance of optoelectronic devices.However,the current method of calculating band offset is difficult to apply directly to the large-lattice-mismatched and heterovalent semiconductors because of the existing electric field and large strain at the interfaces.Here,we proposed a modified method to calculate band offsets for such systems,in which the core energy level shifts caused by heterovalent effects and lattice mismatch are estimated by interface reconstruction and the insertion of unidirectional strain structures as transitions,respectively.Taking the Si and III-V systems as examples,the results have the same accuracy as what is a widely used method for small-lattice-mismatched systems,and are much closer to the experimental values for the large-lattice-mismatched and heterovalent systems.Furthermore,by systematically studying the heterojunctions of Si and III-V semiconductors along different directions,it is found that the band offsets of Si/InAs and Si/InSb systems in[100],[110]and[111]directions belong to the type I,and could be beneficial for silicon-based luminescence performance.Our study offers a more reliable and direct method for calculating band offsets of large-lattice-mismatched and heterovalent semiconductors,and could provide theoretical support for the design of the high-performance silicon-based light sources.

Band offsets engineering at Cd_xZn_(1-x)S/Cu_2ZnSnS_4 heterointerface

Cd1-xZnxS/Cu2ZnSnS4 （CZTS）-based thin film solar cells usually use CdS as a buffer layer, but due to its smaller band gap （2.4 eV）, CdS film has been replaced with higher band gap materials. The cadmium zinc sulfide （CdZnS） ternary compound has a higher band gap than other compounds, which leads to a decrease in window absorption loss. In this paper, the band offsets at Cd1-xZnxS/CuzZnSnS4 （CZTS） heterointerface are calculated by the first-principles, density- functional and pseudopotential method. The band offsets at Cdl xZnxS/CZTS heterointerface are tuned by controlling the composition of Zn in Cd1-xZnxS alloy, the calculated valence band offsets are small, which is consistent with the commonanion rule. The favorable heterointerface of type-I with a moderate barrier height （〈 0.3 eV） can be obtained by controlling the composition of Zn in Cdl-xZnxS alloy between 0.25 and 0.375.

Band offsets between amorphous La_2Hf_2O_7 and silicon

Abstract： Amorphous LazHf2O7 films were grown on Si（100） by pulsed laser deposition method. The valence and conduction band offsets between amorphous La2Hf2O7 film and silicon were determined by using synchrotron radiation photoemission spectroscopy. The energy band gap of amorphous La2Hf2O7 film was measured from the energy-loss spectra of O ls photoelectrons. The band gap of amorphous LazHf2O7 film was determined to be 5.4±0.2 eV. The valence and the conduction-band offsets of amorphous La2Hf2O7 film to Si were obtained to be 2.7±0.2 and 1.6±0.2 eV, respectively. These results indieated that the amorphous La2Hf2O7 film could be one promising candidate for high-k gate dielectrics.

Energy level engineering of charge selective contact and halide perovskite by modulating band offset:Mechanistic insights

Mixed cation and anion based perovskites solar cells exhibited enhanced stability under outdoor conditions,however,it yielded limited power conversion efficiency when TiO_(2) and Spiro-OMeTAD were employed as electron and hole transport layer(ETL/HTL)respectively.The inevitable interfacial recombination of charge carriers at ETL/perovskite and perovskite/HTL interface diminished the efficiency in planar(n-i-p)perovskite solar cells.By employing computational approach for uni-dimensional device simulator,the effect of band offset on charge recombination at both interfaces was investigated.We noted that it acquired cliff structure when the conduction band minimum of the ETL was lower than that of the perovskite,and thus maximized interfacial recombination.However,if the conduction band minimum of ETL is higher than perovskite,a spike structure is formed,which improve the performance of solar cell.An optimum value of conduction band offset allows to reach performance of 25.21%,with an open circuit voltage(VOC)of 1231 mV,a current density JSC of 24.57 mA/cm^(2) and a fill factor of 83.28%.Additionally,we found that beyond the optimum offset value,large spike structure could decrease the performance.With an optimized energy level of Spiro-OMeTAD and the thickness of mixed-perovskite layer performance of 26.56% can be attained.Our results demonstrate a detailed understanding about the energy level tuning between the charge selective layers and perovskite and how the improvement in PV performance can be achieved by adjusting the energy level offset.

Effect of deposited temperatures of the buffer layer on the band offset of CZTS/In2S3 heterostructure and its solar cell performance

The effect of the deposition temperature of the buffer layer In_2S_3 on the band alignment of CZTS/In_2S_3 heterostructures and the solar cell performance have been investigated.The In_2S_3 films are prepared by thermal evaporation method at temperatures of 30,100,150,and 200 ℃,respectively.By using x-ray photoelectron spectroscopy（XPS）,the valence band offsets（VBO） are determined to be-0.28 ±0.1,-0.28 ±0.1,-0.34 ±0.1,and-0.42 ±0.1 eV for the CZTS/In_2S_3heterostructures deposited at 30,100,150,and 200 ℃,respectively,and the corresponding conduction band offsets（CBO）are found to be 0.3 ±0.1,0.41 ±0.1,0.22±0.1,and 0.01 ±0.1 eV,respectively.The XPS study also reveals that interdiffusion of In and Cu occurs at the interface of the heterostructures,which is especially serious at 200 ℃ leading to large amount of interface defects or the formation of CuInS_2 phase at the interface.The CZTS solar cell with the buffer layer In_2S_3 deposited at 150 ℃ shows the best performance due to the proper CBO value at the heterostructure interface and the improved crystal quality of In_2S_3 film induced by the appropriate deposition temperature.The device prepared at 100 ℃presents the poorest performance owing to too high a value of CBO.It is demonstrated that the deposition temperature is a crucial parameter to control the quality of the solar cells.

Influence of interface states, conduction band offset, and front contact on the performance of a-SiC：H(n)/c-Si(p)heterojunction solar cells

P-type silicon heterojunction（SHJ） solar cells with a-SiC：H（n） emitters were studied by numerical computer simulation in this paper. The influence of interface states, conduction band offset, and front contact on the performance of a-SiC：H（n）/c-Si（p） SHJ solar cells was investigated systematically. It is shown that the open circuit voltage（Voc） and fill factor（F F） are very sensitive to these parameters. In addition, by analyzing equilibrium energy band diagram and electric field distribution, the influence mechanisms that interface states, conduction band offset, and front contact impact on the carrier transport, interface recombination and cell performance were studied in detail. Finally, the optimum parameters for the a-SiC：H（n）/c-Si（p） SHJ solar cells were provided. By employing these optimum parameters, the efficiency of SHJ solar cell based on p-type c-Si was significantly improved.

Investigation of Zn(1-x)CdxO films bandgap and Zn(1-x)CdxO/ZnO heterojunctions band offset by x-ray photoelectron spectroscopy

A series of Zn_（1-x）Cd_xO thin films have been fabricated on sapphire by pulsed-laser deposition（PLD）, successfully. To investigate the effect of Cd concentration on structural and optical properties of Zn_（1-x）Cd_xO films, x-ray diffraction（XRD）,ultraviolet-visible spectroscopy（UV-vis）, and x-ray photoelectron spectroscopy（XPS） are employed to characterize the films in detail. The XRD pattern indicates that the Zn_（1-x）Cd_xO thin films have high single-orientation of the c axis. The energy bandgap values of ZnCdO thin films decrease from 3.26 eV to 2.98 eV with the increasing Cd concentration（x）according to the（αhν）~2–hν curve. Furthermore, the band offsets of Zn_（1-x）Cd_xO/ZnO heterojunctions are determinated by XPS, indicating that a type-I alignment takes place at the interface and the value of band offset could be tuned by adjusting the Cd concentration.

Band alignment of p-type oxide/ε-Ga2O3 heterojunctions investigated by x-ray photoelectron spectroscopy

Theε-Ga2O3 p-n heterojunctions(HJ)have been demonstrated using typical p-type oxide semiconductors(NiO or SnO).Theε-Ga2O3 thin film was heteroepitaxial grown by metal organic chemical vapor deposition(MOCVD)with three-step growth method.The polycrystalline SnO and NiO thin films were deposited on theε-Ga2O3 thin film by electron-beam evaporation and thermal oxidation,respectively.The valence band offsets(VBO)were determined by x-ray photoelectron spectroscopy(XPS)to be 2.17 eV at SnO/ε-Ga2O3 and 1.7 eV at NiO/ε-Ga2O3.Considering the bandgaps determined by ultraviolet-visible spectroscopy,the conduction band offsets(CBO)of 0.11 eV at SnO/ε-Ga2O3 and 0.44 eV at NiO/ε-Ga2O3 were obtained.The type-Ⅱband diagrams have been drawn for both p-n HJs.The results are useful to understand the electronic structures at theε-Ga2O3 p-n HJ interface,and design optoelectronic devices based onε-Ga2O3 with novel functionality and improved performance.

Energy band alignment of PbTe/CdTe(111) interface determined by ultraviolet photoelectron spectra using synchrotron radiation

The energy band structure with type-I alignment at the PbTe/CdTe（111） heterojunction interface is determined by the ultraviolet photoelectron spectrum using synchrotron radiation. The valence band and conduction band offsets are obtained to be 0.09±0.12 and 1.19±0.12 eV, respectively. These results are in agreement with theoretically predicted ones. The accurate determination of the valence band and conduction band offsets is useful for the fundamental understanding of the mid-infrared light emission from the PbTe/CdTe heterostructures and its application in devices.

Band offset and electronic properties at semipolar plane Al N(1ī01)/diamond heterointerface

Tailoring the electronic states of the Al N/diamond interface is critical to the development of the next-generation semiconductor devices such as the deep-ultraviolet light-emitting diode, photodetector, and high-power high-frequency field-effect transistor. In this work, we investigate the electronic properties of the semipolar plane Al N（11^-01）/diamond heterointerfaces by using the first-principles method with regard to different terminated planes of Al N and surface structures of diamond（100） plane. A large number of gap states exist at semi-polar plane Al N（11^-01）/diamond heterointerface, which results from the N 2 p and C 2 s2 p orbital states. Besides, the charge transfer at the interface strongly depends on the surface termination of diamond, on which hydrogen suppresses the charge exchange at the interface. The band alignments of semi-polar plane Al N（11^-01）/diamond show a typical electronic character of the type-Ⅱ staggered band configuration. The hydrogen-termination of diamond markedly increases the band offset with a maximum valence band offset of 2.0 e V and a conduction band offset of 1.3 e V for the semi-polar plane N–Al N（11^-01）/hydrogenated diamond surface. The unique band alignment of this Type-Ⅱ staggered system with the higher CBO and VBO of the semi-polar Al N/HC（100） heterostructure provides an avenue to the development of robust high-power high-frequency power devices.

Discussion on the Electron and Hole Effective Masses in Thermal Silicon

This review and research study provides conclusive discussion on the electron and hole effective masses in thermal silicon dioxide placing their values at 0.42m and 0.58m,where m is the free electron mass,correct to two decimal places.Only one of the masses needs to be determined as the electron and hole masses in materials add up to be equal to free electron mass with the hole effective mass being larger than the electron effective mass.The review also convinces the reader that the CBO(conduction band offset)or the Si-SiO2 barrier height at the oxide/silicon interface of a Si MOS(metal-oxide-semiconductor)device is 3.20 eV.

Effect of Defects at the Buffer Layer CdS/Absorber CIGS Interface on CIGS Solar Cell Performance

This scientific paper presents a study investigating the effects of defects at the CdS/CIGS and CdS/SDL interfaces on the performance of CIGS solar cells. The objective of this study is to analyze the influence of defects at the interface between the CdS buffer layer and the CIGS absorber, as well as the surface defect layer (SDL), on CIGS solar cell performance. The study explores three key aspects: the impact of the conduction band offset (CBO) at the CdS/CIGS interface, the effects of interface defects and defect density on performance, and the combined influence of CBO and defect density at the CdS/ SDL and SDL/CIGS interfaces. For interface defects not exceeding 1013 cm-2, we obtained a good efficiency of 22.9% when -0.1 eV analyzing the quality of CdS/SDL and SDL/CIGS junctions, it appears that defects at the SDL/CIGS interface have very little impact on the performances of the CIGS solar cell. By optimizing the electrical parameters of the CdS/SDL interface defects, we achieved a conversion efficiency of 23.1% when -0.05 eV < CBO < 0.05 eV.

Structural feature and electronic property of an (8, 0) carbon-silicon carbide nanotube heterojunction

A supercell of a nanotube heterojunction formed by an （8, 0） carbon nanotube （CNT） and an （8, 0） silicon carbide nanotube （SiCNT） is established, in which 96 C atoms and 32 Si atoms are included. The geometry optimization and the electronic property of the heterojunction are implemented through the first-principles calculation based on the density functional theory （DFT）. The results indicate that the structural rearrangement takes place mainly on the interface and the energy gap of the heterojunction is 0.31 eV, which is narrower than those of the isolated CNT and the isolated SiCNT. By using the average bond energy method, the valence band offset and the conduction band offset are obtained as 0.71 and -0.03 eV, respectively.

Efficient design of perovskite solar cell using mixed halide and copper oxide

Solar cells based on perovskites have emerged as a transpiring technology in the field of photovoltaic. These cells exhibit high power conversion efficiency. The perovskite material is observed to have good absorption in the entire visible spectrum which can be well illustrated by the quantum efficiency curve. In this paper, theoretical analysis has been done through device simulation for designing solar cell based on mixed halide perovskite. Various parameters have efficacy on the solar cell efficiency such as defect density, layer thickness, doping concentration, band offsets, etc. The use of copper oxide as the hole transport material has been analyzed. The analysis divulges that due to its mobility of charge carriers, it can be used as an alternative to spiro-OMeTAD. With the help of simulations, reasonable materials have been employed for the optimal design of solar cell based on perovskite material. With the integration of copper oxide into the solar cell structure, the results obtained are competent enough. The simulations have shown that with the use of copper oxide as hole transport material with mixed halide perovskite as absorber, the power conversion efficiency has improved by 6%. The open circuit voltage has shown an increase of 0.09 V, short circuit current density has increased by 2.32 mA/cm2, and improvement in fill factor is 8.75%.

Comprehensive Analysis of CuIn_1-xGa_xSe₂Based Solar Cells with Zn_1-yMg_yO Buffer Layer

The development of cadmium-free CIGS solar cells with high conversion efficiency is crucial due to the toxicity of cadmium. Zinc-based buffer layers seem to be the most promising. In this paper, a numerical analysis using SCAPS-1D software was used to explore the Zn(Mg,O) layer as an alternative to the toxic CdS layer. The effect of several properties such as thickness, doping, Mg concentration of the Zn(Mg,O) layer on the current-voltage parameters was explored and their optimal values were proposed. The simulation results reveal that the optimal value of the ZMO layer thickness is approximately 40 nm, the doping at 1017 cm-3 and an Mg composition between 0.15 and 0.2. In addition, the effect of Gallium (Ga) content in the absorber as well as the Zn(Mg,O)/CIGS interface properties on the solar cell’s performance was examined. The results show that contrary to the CdS buffer layer, the best electrical characteristics of the ZMO/CIGS heterojunction are obtained using a Ga-content equal to 0.4 and high interface defect density or unfavorable band alignment may be the causes of poor performances of Zn(Mg,O)/CIGS solar cells in the case of low and high Mg-contents.

Considerations of dopant-dependent bandgap narrowing for accurate device simulation in abrupt HBTs

Heavy doping of the base in HBTs brings about a bandgap narrowing （BGN） effect, which modifies the intrinsic carrier density and disturbs the band offset, and thus leads to the change of the currents. Based on a thermionic-field-diffusion model that is used to the analyze the performance of an abrupt HBT with a heavydoped base, the conclusion is made that, although the BGN effect makes the currents obviously change due to the modification of the intrinsic carrier density, the band offsets disturbed by the BGN effect should also be taken into account in the analysis of the electrical characteristics of abrupt HBTs. In addition, the BGN effect changes the bias voltage for the onset of Kirk effects.

Interfacial properties of 2D WS_(2)on SiO_(2)substrate from X-ray photoelectron spectroscopy and firstprinciples calculations

Two-dimensional(2D)WS_(2)films were deposited on SiO_(2)wafers,and the related interfacial properties were investigated by high-resolution X-ray photoelectron spectroscopy(XPS)and first-principles calculations.Using the direct(indirect)method,the valence band offset(VBO)at monolayer WS_(2)/SiO_(2)interface was found to be 3.97 eV(3.86 eV),and the conduction band offset(CBO)was 2.70 eV(2.81 eV).Furthermore,the VBO(CBO)at bulk WS_(2)/SiO_(2)interface is found to be about 0.48 eV(0.33 eV)larger due to the interlayer orbital coupling and splitting of valence and conduction band edges.Therefore,the WS_(2)/SiO_(2)heterostructure has a Type I energy-band alignment.The band offsets obtained experimentally and theoretically are consistent except the narrower theoretical bandgap of SiO_(2).The theoretical calculations further reveal a binding energy of 75 meV per S atom and the totally separated partial density of states,indicating a weak interaction and negligible Fermi level pinning effect between WS_(2)monolayer and SiO_(2)surface.Our combined experimental and theoretical results provide proof of the sufficient VBOs and CBOs and weak interaction in 2D WS_(2)/SiO_(2)heterostructures.