Reanalysis of energy band structure in the type-II quantum wells

Band structure analysis holds significant importance for understanding the optoelectronic characteristics of semiconductor structures and exploring their potential applications in practice. For quantum well structures, the energy of carriers in the well splits into discrete energy levels due to the confinement of barriers in the growth direction. However, the discrete energy levels obtained at a fixed wave vector cannot accurately reflect the actual energy band structure. In this work, the band structure of the type-II quantum wells is reanalyzed. When the wave vectors of the entire Brillouin region(corresponding to the growth direction) are taken into account, the quantized energy levels of the carriers in the well are replaced by subbands with certain energy distributions. This new understanding of the energy bands of low-dimensional structures not only helps us to have a deeper cognition of the structure, but also may overturn many viewpoints in traditional band theories and serve as supplementary to the band theory of low-dimensional systems.

Synthesis,Crystal and Band Structures,and Optical Properties of Mercury Pnictide Halide Hg_(19)As_(10)Br_(18)

A mercury pnictide halide semiconductor Hg19As10Br18（1） has been prepared by the solid-state reaction and structurally characterized by single-crystal X-ray diffraction analysis.Compound 1 crystallizes in triclinic,space group P with a = 11.262（4）,b = 11.352（4）,c = 12.309（5） ,α = 105.724（2）,β = 105.788（4）,γ = 109.0780（10）° and V = 1314.3（8） 3.The structure of 1 is composed of parallel perovskite-like layers bridged by the linearly coordinated Br atoms to form a three-dimensional framework.The optical properties were investigated in terms of the diffuse reflectance spectrum.The electronic band structure along with density of states（DOS） calculated by DFT method indicates that compound 1 is a semiconductor with an indirect band gap,and that the optical absorption is mainly originated from the charge transitions from Br-4p and As-4p to the Hg-6s states.

Selection of dopants and doping sites in semiconductors:the case of AlN

The choices of proper dopants and doping sites significantly influence the doping efficiency.In this work,using doping in Al N as an example,we discuss how to choose dopants and doping sites in semiconductors to create shallow defect levels.By comparing the defect properties of C_(N),O_(N),Mg_(Al),and Si_(Al)in AlN and analyzing the pros and cons of different doping approaches from the aspects of size mismatch between dopant and host elements,electronegativity difference and perturbation to the band edge states after the substitution,we propose that Mg_(Al)and Si_(Al)should be the best dopants and doping sites for p-type and n-type doping,respectively.Further first-principles calculations verify our predictions as these defects present lower formation energies and shallower defect levels.The defect charge distributions also show that the band edge states,which mainly consist of N-s and p orbitals,are less perturbed when Al is substituted,therefore,the derived defect states turn out to be delocalized,opposite to the situation when N is substituted.This approach of analyzing the band structure of the host material and choosing dopants and doping sites to minimize the perturbation on the host band structure is general and can provide reliable estimations for finding shallow defect levels in semiconductors.

First-Principles Studies the Lattice Constants and the Electronic Structures of Diluted Magnetic Semiconductors (In,Mn)As

Lattice constants and electronic structures of diluted magnetic semiconductors （ In, Mn ） As were investigated using the first principles LMTO-ASA band calculation by assuming supercell structures. Three concentrations of the 3 d impurities were studied （ x = 1/2, 1/4, 1/8）. The effect of varying Mn coucentrations on the lattice constants and the electronic structures are shown.

Study of magnetic and optical properties of Zn1-xTMxTe(TM = Mn,Fe,Co,Ni) diluted magnetic semiconductors：First principle approach

We present structural,magnetic and optical characteristics of Zn_（1-x）TM_xTe（TM = Mn,Fe,Co,Ni and x = 6.25%）,calculated through Wien2 k code,by using full potential linearized augmented plane wave（FP-LAPW） technique.The optimization of the crystal structures have been done to compare the ferromagnetic（FM） and antiferromagnetic（AFM） ground state energies,to elucidate the ferromagnetic phase stability,which further has been verified through the formation and cohesive energies.Moreover,the estimated Curie temperatures T_c have demonstrated above room temperature ferromagnetism（RTFM） in Zn_（1-x）TM_xTe（TM =Mn,Fe,Co,Ni and x= 6.25%）.The calculated electronic properties have depicted that Mn- and Co-doped ZnTe behave as ferromagnetic semiconductors,while half-metallic ferromagnetic behaviors are observed in Fe- and Ni-doped ZnTe.The presence of ferromagnetism is also demonstrated to be due to both the p-d and s-d hybridizations between the host lattice cations and TM impurities.The calculated band gaps and static real dielectric constants have been observed to vary according to Penn＇s model.The evaluated band gaps lie in near visible and ultraviolet regions,which make these materials suitable for various important device applications in optoelectronic and spintronic.

Highly Active Interfacial Sites in SFT-SnO_(2) Heterojunction Electrolyte for Enhanced Fuel Cell Performance via Engineered Energy Bands:Envisioned Theoretically and Experimentally

Extending the ionic conductivity is the pre-requisite of electrolytes in fuel cell technology for high-electrochemical performance.In this regard,the introduction of semiconductor-oxide materials and the approach of heterostructure formation by modulating energy bands to enhance ionic conduction acting as an electrolyte in fuel cell-device.Semiconductor(n-type;SnO_(2))plays a key role by introducing into p-type SrFe_(0.2)Ti_(0.8)O_(3-δ)(SFT)semiconductor perovskite materials to construct p-n heterojunction for high ionic conductivity.Therefore,two different composites of SFT and SnO_(2)are constructed by gluing p-and n-type SFT-SnO_(2),where the optimal composition of SFT-SnO_(2)(6∶4)heterostructure electrolyte-based fuel cell achieved excellent ionic conductivity 0.24 S cm^(-1)with power-output of 1004 mW cm^(-2)and high OCV 1.12 V at a low operational temperature of 500℃.The high power-output and significant ionic conductivity with durable operation of 54 h are accredited to SFT-SnO_(2)heterojunction formation including interfacial conduction assisted by a built-in electric field in fuel cell device.Moreover,the fuel conversion efficiency and considerable Faradaic efficiency reveal the compatibility of SFT-SnO_(2)heterostructure electrolyte and ruled-out short-circuiting issue.Further,the first principle calculation provides sufficient information on structure optimization and energy-band structure modulation of SFT-SnO_(2).This strategy will provide new insight into semiconductor-based fuel cell technology to design novel electrolytes.

Theoretical prediction of new C–Si alloys in C2/m-20 structure

We study structural,mechanical,and electronic properties of C_（20）,Si_（20） and their alloys（C_（16）Si_4,C_（12）Si_8,C_8Si_（12）,and C_4Si_（16）） in C2/m structure by using density functional theory（DFT） based on first-principles calculations.The obtained elastic constants and the phonon spectra reveal mechanical and dynamic stability.The calculated formation enthalpy shows that the C-Si alloys might exist at a specified high temperature scale.The ratio of BIG and Poisson＇s ratio indicate that these C-Si alloys in C2/m-20 structure are all brittle.The elastic anisotropic properties derived by bulk modulus and shear modulus show slight anisotropy.In addition,the band structures and density of states are also depicted,which reveal that C_（20）,C_（16）Si_4,and Si_（20） are indirect band gap semiconductors,while C_8Si_（12） and C_4Si_（16） are semi-metallic alloys.Notably,a direct band gap semiconductor（C_（12）Si_8） is obtained by doping two indirect band gap semiconductors（C_（20） and Si_（20））.

Electronic structure and optical properties of the red and yellow mercuric iodides

With the help of the ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculations of the electronic structure and linear optical properties are carried out for red HgI2 and yellow HgI2. It is found that the red HgI2 has a direct gap of 1.22834 eV and the yellow HgI2 has an indirect gap of 2.11222 eV. For the red HgI2, the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of ε2（ω） are discussed. Our calculated anisotropic dielectric function of the red HgI2 is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI2. Finally, the different optical properties are discussed.

半导体物理中各类接触的能带弯曲统一判断方法

半导体物理课程中PN结、金半接触与MIS结构为常见的几种接触情况,但学生在学习这些接触类型时,常常难以将这几种不同的接触类型做同质化的统一对比分析,不能形成统一的知识体系,造成了理解上的混乱.本文提出一种适用于各类接触情况的能带弯曲统一判断方法,从内建电场的建立会影响载流子的电势能从而产生能带弯曲的角度,为各类接触的能带弯曲提供了统一说法,并从能带中载流子流动的微观角度解释内建电场的形成.此判断方法可帮助学生梳理半导体物理各类接触的知识,从而在能带分析学习中达到举一反三的效果.

硬X射线光电子能谱在半导体材料和器件中的应用

与常规X射线光电子能谱(XPS,能量E<2 keV))相比,硬X射线光电子能谱(HAXPES)由于采用较高能量的X射线(E>2 keV),具有更大的探测深度,已经成为研究复杂材料体系的体性质,以及多层薄膜结构和纳米复合结构界面性质的重要分析工具。简要论述了HAXPES的主要特点及其发展现状,重点介绍其在半导体材料和器件研究中的典型应用,包含亚表面性质、极性判定、异质结能带结构、掺杂原子空间位置信息、器件层中界面态、介质层厚度评估等方面。随着硬X射线光源技术的不断发展,HAXPES的性能将进一步提高,其应用范围也会快速拓展,这将极大地促进功能材料的发展和应用。

Phase transition,structural and thermodynamic properties of Mg_2 Si polymorphs

The plane-wave pseudo-potential method within the framework of first principles is used to investigate the structural and elastic properties of Mg2Si in its intermediate pressure （Pnma） and high pressure phases （P63/mrnc）. The lattice constants, the band structures. The bulk moduli of the Mg2Si polymorphs are presented and discussed. The phase transition from anti-cotunnite to Ni2In-type Mg2Si is successfully reproduced using a vibrational Debye-like model. The phase boundary can be described as P = 24.02994 ＋ 3.93 × 10^-3T -- 4.66816 × 10^-5T2 -- 2.2501 × 10^-9T3＋ 2.33786 × 10^-11T4. To complete the fundamental characteristics of these polymorphs we have analysed thermodynamic properties, such as thermal expansion and heat capacity, in a pressure range of 1-40 GPa and a temperature range of 0-1300 K. The obtained results tend to support the available experimental data and other theoretical results. Therefore, the present results indicate that the combination of first principles and a vibrational Debye-like model is an efficient scheme to simulate the high temperature behaviours of Mg2Si.

Electronic and Optical Properties of Rock-Salt A1N under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AIN under high pressure are investigated by first-principlesmethod based on the plane-wave basis set.Analysis of band structures suggests that the rock-salt AIN has an indirectgap of 4.53 eV,which is in good agreement with other results.By investigating the effects of pressure on the energygap,the different movement of conduction band at X point below and above 22.5 GPa is predicted.The opticalproperties including dielectric function,absorption,reflectivity,and refractive index are also calculated and analyzed.Itis found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does thetransparence affected by the pressure.Furthermore,the curve of optical spectrum will shift to high energy area (blueshift) with increasing pressure.

Optimum Parameters of MgZnSSe/ZnSe BRAQ WET

A theoretical basis of optimally designed BRAQWET is pr esented. The optimum parameters of MgZnSSe/ZnSe BRAQWET are obtained by the ca lculation of band-structure according to the depletion approximation.

First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst

Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application,C-doping or oxygen vacancy(Vo)as a single defect in ZnO still has limitations for photocatalytic activity.Meanwhile,the influence of co-existence of various defects in ZnO still lacks sufficient studies.Therefore,we investigate the photocatalytic properties of ZnOx C0.0625(x=0.9375,0.875,0.8125),confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO.To clarify the underlying mechanism of co-existence of various defects in ZnO,we perform systematically the electronic properties calculations using density functional theory.It is found that the coeffect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO.Moreover,the impact of the effective masses of ZnO_(x)C_(0.0625)(x=0.9375,0.875,0.8125)is also taken into account.In comparison with heavy Vo concentrations,the light Vo concentration(x=0.875)as the optimal component together with C-doping in ZnO,can significantly improve the visible-light absorption and benefit photocatalytic activity.

电沉积制备CuInS_2半导体薄膜及其光学性能研究

利用电化学循环伏安法研究了Cu2+、In3+及S2O23-在不同pH条件下的伏安特性,发现以柠檬酸为络合剂,pH=6时几种离子在-0.8 V电位下的电化学还原行为相近,在此基础上采用恒电位法在ITO导电玻璃基底上制备CIS薄膜太阳能电池用的吸收层材料CuInS2半导体薄膜。为提高膜层的结晶度,选取空气、Ar、及Ar+S三种气氛对沉积的膜层进行热处理,SEM、XRD及Raman光谱结果表明,经Ar气氛中硫化热处理才可以得到结晶度好且形貌均匀致密的薄膜。Cu2+/In3+比影响薄膜的结晶生长,结果表明,随着Cu/In比的增大,薄膜以典型的黄铜矿结构为主,当沉积电位为-0.8V且Cu2+/In3+=1.8时基底上得到的高质量CuInS2半导体薄膜的光学带隙是1.55 eV。

硅光敏管内量子效率与硅的能带结构

讨论了硅光管敏管内量子效率与硅的能带结构、硅的光吸收系数的关系，认为在硅光敏管PN结实现100％收集载流子的情况下，内量子效率曲线在一定程度上反映了硅的能带结构、能态密度。

新构思硅红外探测器

在Ｓｉ衬底上用ＭＢＥ方法进行ｎ型与ｐ型δ掺杂，将Ｓｉ的能带调制成锯齿型结构，产生Ｓｉ的带间跃迁．控制掺杂浓度与周期，来控制电子（空穴）跃迁的有效能隙，可望制成８－１２μｍ波长的Ｓｉ超晶格带间跃迁型红外探测器．

Laplace缺陷谱方法研究

本文讨论了研究半导体缺陷深能级瞬态谱中遇到的多指数分解问题，并使用共轭梯度计算法对瞬态谱进行数值Laplace逆变换处理来实现多指数瞬态的分解．结果表明，此方法具有较高的分辨率，而且存储和计算量较小，适用于进行常规的深能级瞬态精细结构测量．

Sb、In掺杂对SnO半导体能带结构的影响

基于密度泛函理论第一原理,利用平面波超软赝势法计算了SnO超胞掺杂不同含量Sb和In元素后的能带结构、态密度和分波态密度变化特性.研究发现,Sb和In元素掺杂都可使SnO半导体的禁带宽度变窄,导电特性显著提高.Sb掺杂后,SnO为n型半导体,其导电带底部明显下降,掺杂浓度越高,电导率越强,这更有利于SnO半导体异质结和器件制备.In掺杂后,SnO的费米能级显著地接近价带,表现出p型导电特性.

First-principles investigation of the valley and electrical properties of carbon-dopedα-graphyne-like BN sheet

Based on ab initio density functional theory calculations,we demonstrate that two carbon-doped boron nitride analog ofα-graphyne structures,B_(3) C_(2) N_(3)) and BC_(6) N monolayers,are two-dimensional direct wide band gap semiconductors,and there are two inequivalent valleys in the vicinities of the vertices of their hexagonal Brillouin zones.Besides,B_(3)C_(2)N_(3) and BC_(6)N monolayers exhibit relatively high carrier mobilities,and their direct band gap feature is robust against the biaxial strain.More importantly,the energetically most favorable B_(3)C_(2)N_(3) and BC_(6)N bilayers also have direct wide band gaps,and valley polarization could be achieved by optical helicity.Finally,we show that BC_(6) N monolayer might have high efficiency in photo-splitting reactions of water,and a vertical van der Waals heterostructure with a type-Ⅱenergy band alignment could be designed using B_(3)C_(2)N_(3)and BC_(6)N monolayers.All the above-mentioned characteristics make B_(3)C_(2)N_(3) and BC_(6)N monolayers,bilayers,and their heterostructures recommendable candidates for applications in valleytronic devices,metal-free photocatalysts,and photovoltaic cells.