Improved thermoelectric performance in p-type Bi_(0.48)Sb_(1.52)Te_3 bulk material by adding MnSb_2Se_4

Bismuth telluride(Bi_2Te_3) based alloys, such as p-type Bi_(0.5)Sb_(1.5)Te_3, have been leading candidates for near room temperature thermoelectric applications. In this study, Bi_(0.48)Sb_(1.52)Te_3 bulk materials with MnSb_2Se_4 were prepared using high-energy ball milling and spark plasma sintering(SPS) process. The addition of MnSb_2Se_4 to Bi_(0.48)Sb_(1.52)Te_3 increased the hole concentration while slightly decreasing the Seebeck coefficient, thus optimising the electrical transport properties of the bulk material. In addition, the second phases of MnSb_2Se_4 and Bi_(0.48)Sb_(1.52)Te_3 were observed in the Bi_(0.48)Sb_(1.52)Te_3 matrix. The nanoparticles in the semi-coherent second phase of MnSb_2Se_4 behaved as scattering centres for phonons,yielding a reduction in the lattice thermal conductivity. Substantial enhancement of the figure of merit, ZT, has been achieved for Bi_(0.48)Sb_(1.52)Te_3 by adding an Mn_(0.8)Cu_(0.2)Sb_2Se_4(2mol%) sample, for a wide range of temperatures, with a peak value of 1.43 at 375 K, corresponding to ~40% improvement over its Bi_(0.48)Sb_(1.52)Te_3 counterpart. Such enhancement of the thermoelectric(TE) performance of p-type Bi_2Te_3 based materials is believed to be advantageous for practical applications.     

First-principles study of defect control in thin-film solar cell materials

A solar cell is a photovoltaic device that converts solar radiation energy to electrical energy, which plays a leading role in alleviating global energy shortages and decreasing air pollution levels typical of conventional fossil fuels. To render solar cells more efficient, high visible-light absorption rates and excellent carrier transport properties are required to generate high carrier levels and high output voltage. Hence, the core material, i.e., the absorption layer, should have an appropriate direct band gap and be effectively doped by both p-and n-types with minimal carrier traps and recombination centers. Consequently, defect properties of absorbers are critical in determining solar cell efficiency. In this work, we review recent first-principles studies of defect properties and engineering in four representative thin-film solar cells, namely CdTe, Cu(In,Ga)Se_2, Cu_2ZnSnS_4, and halide perovskites. The focal points include basic electronic and defect properties, existing problems, and possible solutions in engineering defect properties of those materials to optimize solar cell efficiency.     

Recent advances in organic,inorganic, and hybrid thermoelectric aerogels

The thermoelectric(TE)materials and corresponding TE devices can achieve direct heat-to-electricity conversion,thus have wide applications in heat energy harvesting(power generator),wearable electronics and local cooling.In recent years,aerogel-based TE materials have received considerable attention and have made remarkable progress because of their unique structural,electrical and thermal properties.In this review,the recent progress in both organic,inorganic,and composite/hybrid TE aerogels is systematically summarized,including the main constituents,preparation method,TE performance,as well as factors affecting the TE performance and the corresponding mechanism.Moreover,two typical aerogel-based TE devices/generators are compared and analyzed in terms of assembly modes and output performance.Finally,the present challenges and some tentative suggestions for future research prospects are provided in conclusion.     

Designing solar-cell absorber materials through computational high-throughput screening

Although the efficiency of CH_3 NH_3 PI_3 has been refreshed to 25.2%,stability and toxicity remain the main challenges for its applications.The search for novel solar-cell absorbers that are highly stable,non-toxic,inexpensive,and highly efficient is now a viable research focus.In this review,we summarize our recent research into the high-throughput screening and materials design of solar-cell absorbers,including single perovskites,double perovskites,and materials beyond Perovskites.BazrS_3(single perovskite),Ba_2 BiNbS_6(double perovskite),HgAl_2 Se_4(spinel),and IrSb_3(skutterudite)were discovered to be potential candidates in terms of their high stabilities,appropriate bandgaps,small carrier effective masses,and strong optical absorption.     

Interfaces of high-efficiency kesterite Cu_2ZnSnS(e)_4 thin film solar cells

Cu_2ZnSnS(e)_4(CZTS(e)) solar cells have attracted much attention due to the elemental abundance and the nontoxicity.However,the record efficiency of 12.6% for Cu_2ZnSn(S,Se)_4(CZTSSe)solar cells is much lower than that of Cu(In,Ga)Se_2(CIGS)solar cells.One crucial reason is the recombination at interfaces.In recent years,large amount investigations have been done to analyze the interfacial problems and improve the interfacial properties via a variety of methods.This paper gives a review of progresses on interfaces of CZTS(e)solar cells,including:(i)the band alignment optimization at buffer/CZTS(e)interface,(ii)tailoring the thickness of MoS(e)_2 interfacial layers between CZTS(e)absorber and Mo back contact,(iii)the passivation of rear interface,(iv)the passivation of front interface,and(v)the etching of secondary phases.     

Controlled vapor growth of 2D magnetic Cr_2Se_3 and its magnetic proximity effect in heterostructures

Two-dimensional(2 D) magnetic materials have aroused tremendous interest due to the 2 D confinement of magnetism and potential applications in spintronic and valleytronic devices. However, most of the currently 2 D magnetic materials are achieved by the exfoliation from their bulks, of which the thickness and domain size are difficult to control, limiting the practical device applications. Here, we demonstrate the realization of thickness-tunable rhombohedral Cr_2Se_3 nanosheets on different substrates via the chemical vapor deposition route. The magnetic transition temperature at about 75 K is observed. Furthermore, van der Waals heterostructures consisting of Cr_2Se_3 nanosheets and monolayer WS_2 are constructed.We observe the magnetic proximity effect in the heterostructures, which manifests the manipulation of the valley polarization in monolayer WS_2. Our work contributes to the vapor growth and applications of 2 D magnetic materials.     

Transport properties of doped Bi_2Se_3 and Bi_2Te_3 topological insulators and heterostructures

In this review article, the recent experimental and theoretical research progress in Bi_2Se_3-and Bi_2Te_3-based topological insulators is presented, with a focus on the transport properties and modulation of the transport properties by doping with nonmagnetic and magnetic elements. The electrical transport properties are discussed for a few different types of topological insulator heterostructures, such as heterostructures formed by Bi_2Se_3-and Bi_2Te_3-based binary/ternary/quaternary compounds and superconductors, nonmagnetic and magnetic metals, or semiconductors.     

Structure design for high performance n-type polymer thermoelectric materials

Organic thermoelectric(OTE)materials have been regarded as a potential candidate to harvest waste heat from complex,low temperature surfaces of objects and convert it into electricity.Recently,n-type conjugated polymers as organic thermoelectric materials have aroused intensive research in order to improve their performance to match up with their ptype counterpart.In this review,we discuss aspects that affect the performance of n-type OTEs,and further focus on the effect of planarity of backbone on the doping efficiency and eventually the TE performance.We then summarize strategies such as implementing rigid n-type polymer backbone or modifying conventional polymer building blocks for more planar conformation.In the outlook part,we conclude forementioned devotions and point out new possibility that may promote the future development of this field.     

Antimony Selenide Thin Film Solar Cells with an Electron Transport Layer of Alq_3

We fabricated Sb_2 Se_3 thin film solar cells using tris(8-hydroxy-quinolinato) aluminum(Alq_3) as an electron transport layer by vacuum thermal evaporation.Another small organic molecule of N,N'-bis(naphthalen-1-yl)-N,N'-bis(phenyl)benzidine(NPB) was used as a hole transport layer.We took ITO/NPB/Sb_2Se_3/Alq_3/Al as the device architecture.An open circuit voltage(V_(oc)) of 0.37 V,a short circuit current density(J_(sc)) of 21.2 mA/cm~2,and a power conversion efficiency(PCE) of 3.79% were obtained on an optimized device.A maximum external quantum efficiency of 73% was achieved at 600 nm.The J_(sc),V_(oc),and PCE were dramatically enhanced after introducing an electron transport layer of Alq_3.The results suggest that the interface state density at Sb_2 Se_3/Al interface is decreased by inserting an Alq_3 layer,and the charge recombination loss in the device is suppressed.This work provides a new electron transport material for Sb_2Se_3 thin film solar cells.     

From Claringbullite to a New Spin Liquid Candidate Cu_3Zn(OH)_6FCl

The search for quantum spin liquid(QSL) materials has attracted significant attention in the field of condensed matter physics in recent years, however so far only a handful of them are considered as candidates hosting QSL ground state. Owning to their geometrically frustrated structures, Kagome materials are ideal systems to realize QSL. We synthesize the kagome structured material claringbullite(Cu_4(OH)_6FCl) and then replace inter-layer Cu with Zn to form Cu_3Zn(OH)_6FCl. Comprehensive measurements reveal that doping Zn~(2+) ions transforms magnetically ordered Cu_4(OH)_6FCl into a non-magnetic QSL candidate Cu_3Zn(OH)_6FCl. Therefore,the successful syntheses of Cu_4(OH)_6FCl and Cu_3Zn(OH)_6FCl provide not only a new platform for the study of QSL but also a novel pathway of investigating the transition between QSL and magnetically ordered systems.     

Growth and transport properties of topological insulator Bi_2Se_3 thin film on a ferromagnetic insulating substrate

Exchange coupling between topological insulator and ferromagnetic insulator through proximity effect is strongly attractive for both fundamental physics and technological applications. Here we report a comprehensive investigation on the growth behaviors of prototype topological insulator Bi_2Se_3 thin film on a single-crystalline LaCoO_3 thin film on SrTiO_3 substrate, which is a strain-induced ferromagnetic insulator. Different from the growth on other substrates, the Bi_2Se_3 films with highest quality on LaCoO_3 favor a relatively low substrate temperature during growth. As a result, an inverse dependence of carrier mobility with the substrate temperature is found. Moreover, the magnetoresistance and coherence length of weak antilocalization also have a similar inverse dependence with the substrate temperature, as revealed by the magnetotransport measurements. Our experiments elucidate the special behaviors in Bi_2Se_3/LaCoO_3 heterostructures,which provide a good platform for exploring related novel quantum phenomena, and are inspiring for device applications.     

Site Preference of Se and Te in Bi_2Se_(3-x)Te_x Thin Films

The ternary topological insulators Bi_2Se_(3-x)Te_x have attracted a great deal of attention due to their exotic physical and chemical properties.While most of the studies focus on the properties of these ternary TIs,limited research was performed to investigate the dynamic atomic stack of its crystal structure.We prepared highquality Bi_2Se_(3-x)Te_x thin films on Ga As(111)B substrates using molecular beam epitaxy,characterized with Raman spectroscopy,x-ray diffraction and photoelectron spectroscopy.It is found that when Se is replaced by Te,the preferred substituting sites are the middle layer at 0x1,and this is also valid for Se substituting Te at 2x3.In the middle region,the substituting atoms prefer to go to the first and the fifth layer.     

N-type core-shell heterostructured Bi2S3@Bi nanorods/polyaniline hybrids for stretchable thermoelectric generator

With the growing need on distributed power supply for portable electronics,energy harvesting from environment becomes a promising solution.Organic thermoelectric(TE)materials have advantages in intrinsic flexibility and low thermal conductivity,thus hold great prospect in applications as a flexible power generator from dissipated heat.Nevertheless,the weak electrical transport behaviors of organic TE materials have severely impeded their development.Moreover,compared with p-type organic TE materials,stable and high-performance n-type counterparts are more difficult to obtain.Here,we developed a n-type polyaniline-based hybrid with core-shell heterostructured Bi;S;@Bi nanorods as fillers,showing a Seebeck coefficient-159.4μV/K at room temperature.Further,a couple of n/p legs from the PANI-based hybrids were integrated into an elastomer substrate forming a stretchable thermoelectric generator(TEG),whose function to output stable voltages responding to temperature differences has been demonstrated.The in situ output performance of the TEG under stretching could withstand up to 75%elongation,and stability test showed little degradation over a one-month period in the air.This study provides a promising strategy to develop stable and high thermopower organic TEGs harvesting heat from environment as long-term power supply.     

Thermoelectric effects and topological insulators

The recent discovery of topological insulators(TIs) offers new opportunities for the development of thermoelectrics,because many TIs(like Bi_2Te_3) are excellent thermoelectric(TE) materials.In this review,we will first describe the general TE properties of TIs and show that the coexistence of the bulk and boundary states in TIs introduces unusual TE properties,including strong size effects and an anomalous Seebeck effect.Importantly,the TE figure of merit zT of TIs is no longer an intrinsic property,but depends strongly on the geometric size.The geometric parameters of twodimensional TIs can be tuned to enhance zT to be significantly greater than 1.Then a few proof-of-principle experiments on three-dimensional TIs will be discussed,which observed unconventional TE phenomena that are closely related to the topological nature of the materials.However,current experiments indicate that the metallic surface states,if their advantage of high mobility is not fully utilized,would be detrimental to TE performance.Finally,we provide an outlook for future work on topological materials,which offers great possibilities to discover exotic TE effects and may lead to significant breakthroughs in improving zT.     

不同材料回旋管输出窗的临界热耗散功率

 从陶瓷介质材料的临界温度差出发,研究了不同材料的回旋管输出窗的临界热耗散功率。针对TE₀₁,TE11和TE₀₂模式的电磁波通过窗片时发生的不同加热模式进行分析,比较了氧化铝窗片、氧化铍窗片、氮化硼窗片和蓝宝石窗片的热功率承受能力。另外,研究了窗片厚度变化时,不同材料窗片的临界热耗散功率的变化情况。研究表明：蓝宝石和氧化铍窗片表现出较好的热功率耗散能力,其中以蓝宝石窗片最为出色;氧化铝和氮化硼窗片的热功率耗散能力相对较弱;随着窗片厚度的增加,4种材料的临界热耗散功率均有不同程度的变大,其中以蓝宝石和氧化铍窗片更为明显。     

Femtosecond Tm-Ho co-doped fiber laser using a bulk-structured Bi_2Se_3 topological insulator

We experimentally demonstrate a femtosecond mode-locked thulium-holmium(Tm-Ho) co-doped fiber laser incorporating a saturable absorber(SA) based on a bulk-structured bismuth selenide(Bi_2Se_3) topological insulator(TI). The SA was prepared by depositing a mechanically exfoliated Bi_2Se_3 TI layer onto a side-polished optical fiber platform. Unlike high-quality nano-structured Bi_2Se_3 TI-based SA, bulk-structured Bi_2Se_3 with non-negligible oxidation was used as a saturable absorption material for this experimental demonstration due to its easy fabrication process. The saturation power and modulation depth of the prepared SA were measured to be ~ 28.6 W and ~13.4%, respectively. By incorporating the prepared SA into a Tm-Ho co-doped fiber ring cavity, stable soliton pulses with a temporal width of ~ 853 fs could be generated at 1912.12 nm. The 3-dB bandwidth of the mode-locked pulse was measured to be ~4.87 nm. This experimental demonstration reaffirms that Bi_2Se_3 is a superb base material for mid-infrared passive mode-locking even under oxidation.     

Se substitution and micro-nano-scale porosity enhancing thermoelectric Cu_2Te

Binary Cu-based chalcogenide thermoelectric materials have attracted a great deal of attention due to their outstanding physical properties and fascinating phase sequence.However,the relatively low figure of merit z T restricts their practical applications in power generation.A general approach to enhancing z T value is to produce nanostructured grains,while one disadvantage of such a method is the expansion of grain size in heating-up process.Here,we report a prominent improvement of z T in Cu_2Te_(0.2)Se_(0.8),which is several times larger than that of the matrix.This significant enhancement in thermoelectric performance is attributed to the formation of abundant porosity via cold press.These pores with nano-to micrometer size can manipulate phonon transport simultaneously,resulting in an apparent suppression of thermal conductivity.Moreover,the Se substitution triggers a rapid promotion of power factor,which compensates for the reduction of electrical properties due to carriers scattering by pores.Our strategy of porosity engineering by phonon scattering can also be highly applicable in enhancing the performances of other thermoelectric systems.     

二维原子晶体的低电压扫描透射电子显微学研究

二维原子晶体材料,如石墨烯和过渡金属硫族化合物等,具有不同于其块体的独特性能,有望在二维半导体器件中得到广泛应用.晶体中的结构缺陷对材料的物理化学性能有直接的影响,因此研究结构缺陷和局域物性之间的关联是当前二维原子晶体研究中的重要内容,需要高空间分辨率的结构研究手段.由于绝大部分二维原子晶体在高能量高剂量的电子束辐照下容易发生结构损伤,利用电子显微方法对二维原子晶体缺陷的研究面临诸多挑战.低电压球差校正扫描透射电子显微(STEM)技术的发展,一个主要目标就是希望在不损伤结构的前提下对二维原子晶体的本征结构缺陷进行研究.在STEM下,多种不同的信号能够被同步采集,包括原子序数衬度高分辨像和电子能量损失谱等,是表征二维原子晶体缺陷的有力工具,不但能对材料的本征结构进行单原子尺度的成像和能谱分析,还能记录材料结构的动态变化.通过调节电子束加速电压和电子辐照剂量,扫描透射电子显微镜也可以作为电子刻蚀二维原子晶体材料的平台,用于加工新型纳米结构以及探索新型二维原子晶体的原位制备.本综述主要以本课题组在石墨烯和二维过渡金属硫族化合物体系的研究为例,介绍低电压扫描透射电子显微学在二维原子晶体材料研究中的实际应用.     

Implementation of LDA + Gutzwiller with Newton's method

In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA+Gutzwiller method with Newton's method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton's method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton's method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO_3, LaCoO_3, and La_2O_3Fe_2Se_2. Our results fit quite well with the previous studies.     

长波长垂直腔面发射激光器研究

垂直腔面发射激光器（简称VCSEL）近年来受到了国内外科技界和企业界的高度关注，它在光通信领域具有潜在的应用．文章主要介绍了长波长垂直腔面发射激光器的发展历史、基本应用、器件结构、材料和制备工艺，最后分析了研制长波长VCSEL所遇到的问题及相应解决方法，并进行了展望．