Advances in Functional Nanomaterials Science

Technologies employing nanomaterials, such as electronics, optoelectronics, nanobiotechnologies, quantum optics, and nanophotonics, are perceived as the key drivers of investigations on novel and functional materials and their nanostructures for various applications. It is well understood that the study of such materials and structures has been of great importance for the optimization and development of electrical and optical devices. From such devices, one does not only expect higher efficiencies, but also access to the development of completely new concepts, which are strongly demanded by modern information-processing, quantum, or medical technologies, and sensing applications. In this context, a wide range of aspects such as the physics of novel materials, as well as materials engineering, characterization, and applications are summarized here. Novel materials, which can be used, for instance, for energy harvesting or light generation, as well as for future logic devices; material engineering, which can lead to improved device functionality and performance in optoelectronics; material physics, the study of which allows insight to be gained into optical and electrical properties of nanostructured systems and quantum materials; and technologies/devices, addressing progress on the application side of sophisticated material systems and quantum structures, are highlighted using representative examples.     

Intelligent algorithms: new avenues for designing nanophotonic devices [Invited]

The research on nanophotonic devices has made great progress during the past decades. It is the unremitting pursuit of researchers that realize various device functions to meet practical applications. However, most of the traditional methods rely on human experience and physical inspiration for structural design and parameter optimization, which usually require a lot of resources, and the performance of the designed device is limited. Intelligent algorithms, which are composed of rich optimized algorithms, show a vigorous development trend in the field of nanophotonic devices in recent years. The design of nanophotonic devices by intelligent algorithms can break the restrictions of traditional methods and predict novel configurations, which is universal and efficient for different materials, different structures, different modes, different wavelengths, etc. In this review, intelligent algorithms for designing nanophotonic devices are introduced from their concepts to their applications, including deep learning methods, the gradient-based inverse design method, swarm intelligence algorithms, individual inspired algorithms, and some other algorithms. The design principle based on intelligent algorithms and the design of typical new nanophotonic devices are reviewed. Intelligent algorithms can play an important role in designing complex functions and improving the performances of nanophotonic devices, which provide new avenues for the realization of photonic chips.     

Directional Design of Materials Based on Multi-Objective Optimization: A Case Study of Two-Dimensional Thermoelectric SnSe

The directional design of functional materials with multi-objective constraints is a big challenge,in which performance and stability are determined by a complicated interconnection of different physical factors.We apply multi-objective optimization,based on the Pareto Efficiency and Particle-Swarm Optimization methods,to design new functional materials directionally.As a demonstration,we achieve the thermoelectric design of 2D SnSe materials via the above methods.We identify several novel metastable 2D SnSe structures with simultaneously lower free energy and better thermoelectric performance in their experimentally reported monolayer structures.We hope that the results of our work on the multi-objective Pareto Optimization method will represent a step forward in the integrative design of future multi-objective and multi-functional materials.     

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.     

Strategies for optimizing the thermoelectricity of PbTe alloys

The thermoelectric materials have been considered as a potential candidate for the new power generation technology based on their reversible heat and electricity conversion.Lead telluride(Pb Te) is regarded as an excellent mid-temperature thermoelectric material due to its suitable intrinsic thermoelectric properties.So tremendous efforts have been done to improve the thermoelectric performance of Pb Te,and figures of merit,z_T 2.0,have been reported.Main strategies for optimizing the thermoelectric performance have been focused as the main line of this review.The band engineering and phonon scattering engineering as two main effective strategies are systemically summarized here.The band engineering,like band convergence,resonant levels,and band flatting have been addressed in improving the power factor.Additionally,phonon scattering engineerings,such as atomic-scale,nano-scale,meso-scale,and multi-scale phonon scatterings have been applied to reduce the thermal conductivity.Besides,some successful synergistic effects based on band engineerings and phonon scatterings are illustrated as a simultaneous way to optimize both the power factor and thermal conductivity.Summarizing the above three main parts,we point out that the synergistic effects should be effectively exploited,and these may further boost the thermoelectric performance of Pb Te alloys and can be extended to other thermoelectric materials.     

Rational design of new phases of tin monosulfide by first-principles structure searches

Tin monosulfide (SnS), which is composed of earth-abundant elements, holds promise as useful high-performance solar absorber and thermoelectric material. In addition to the ground-state Pnma phase, a series of metastable phases in different crystalline structures have been reported experimentally or theoretically, yet the phase stability diagrams remain elusive. In this article, we provide a comprehensive materials design study of new phases of SnS using first-principles global optimization structure search calculations. We find that the two-dimensional layered phases are generally more energetically favored than the three-dimensional connected phases. In addition, we discover several new phases with comparable energetics. Four lower-energy phases show clear phonon stabilities evidenced by an absence of imaginary modes. The electronic band structures, carrier transport properties, and absorption spectra of the newly discovered phases are investigated and discussed toward potential applications for solar cells and thermoelectric devices.     

新型高效聚合物/富勒烯有机光伏电池研究进展

有机聚合物/富勒烯本体异质结光伏电池以其不断提高的能量转换效率受到了研究人员的广泛关注, 近年来成为光伏电池研究领域的热点之一. 本文主要通过对聚合物/富勒烯太阳能电池的内部机理,包括光吸收、激子扩散和解离以及自由载流子输运和提取等关键科学问题, 从器件材料和结构优化、形貌控制和界面修饰等不同侧面介绍了提高聚合物/富勒烯太阳能电池性能的方法, 讨论了各种器件的结构和能量转换效率, 对于进一步开展这方面的研究工作指明了方向, 最后对其未来的发展前景做出了展望.     

Recent progress on integrating two-dimensional materials with ferroelectrics for memory devices and photodetectors

Two-dimensional(2D) materials, such as graphene and Mo S2 related transition metal dichalcogenides(TMDC), have attracted much attention for their potential applications. Ferroelectrics, one of the special and traditional dielectric materials,possess a spontaneous electric polarization that can be reversed by the application of an external electric field. In recent years, a new type of device, combining 2D materials with ferroelectrics, has been fabricated. Many novel devices have been fabricated, such as low power consumption memory devices, highly sensitive photo-transistors, etc. using this technique of hybrid systems incorporating ferroelectrics and 2D materials. This paper reviews two types of devices based on field effect transistor(FET) structures with ferroelectric gate dielectric construction(termed Fe FET). One type of device is for logic applications, such as a graphene and TMDC Fe FET for fabricating memory units. Another device is for optoelectric applications, such as high performance phototransistors using a graphene p-n junction. Finally, we discuss the prospects for future applications of 2D material Fe FET.     

Emerging Theory,Materials, and Screening Methods: New Opportunities for Promoting Thermoelectric Performance

High‐performance thermoelectric materials have attracted immense interest due to the capability of directly converting thermal energy into electrical energy. The correlation and inherent complexity between the thermoelectric parameters pose serious challenges to improving the materials’ thermoelectric performance. Herein, the emerging novel theories in the field of thermoelectrics are summarized, such as the coherent phonon, nanophononic metamaterial, rattling effect, topological phonon, and topological electron. The impacts of these new concepts on thermoelectric performance are then reviewed. Finally, a number of promising thermoelectric materials such as one‐dimensional nanowires, two‐dimensional layered materials, and nanomesh structures are discussed. The advanced understanding of thermal and electrical transport properties in thermoelectric materials is presented herein, providing new opportunities for improving thermoelectric performance.     

新型空穴传输材料在钙钛矿太阳能电池中的研究进展

钙钛矿太阳能电池是一种全新的全固态薄膜电池. 报道的能量转换效率已提高到19.3%, 成为可再生能源领域的热点研究方向. 空穴传输材料是构成高效钙钛矿太阳能电池的重要组分之一. 本文介绍了钙钛矿太阳能电池的基本结构, 对空穴传输材料的分子结构、能级水平和迁移率等对电池性能的影响进行了详细的总结和评述.     

Recent advances on thermoelectric materials

By converting waste heat into electricity through the thermoelectric power of solids without producing greenhouse gas emissions, thermoelectric generators could be an important part of the solution to today’s energy challenge. There has been a resurgence in the search for new materials for advanced thermoelectric energy conversion applications. In this paper, we will review recent efforts on improving thermoelectric efficiency. Particularly, several novel proof-of-principle approaches such as phonon disorder in phonon-glass-electron crystals, low dimensionality in nanostructured materials and charge-spin-orbital degeneracy in strongly correlated systems on thermoelectric performance will be discussed.      

Phonon considerations in the reduction of thermal conductivity in phononic crystals

Periodic porous structures offer unique material solutions to thermoelectric applications. With recent interest in phonon band gap engineering, these periodic structures can result in reduction of the phonon thermal conductivity due to coherent destruction of phonon modes characteristic in phononic crystals. In this paper, we numerically study phonon transport in periodic porous silicon phononic crystal structures. We develop a model for the thermal conductivity of phononic crystal that accounts for both coherent and incoherent phonon effects, and show that the phonon thermal conductivity is reduced to less than 4% of the bulk value for Si at room temperature. This has substantial impact on thermoelectric applications, where the efficiency of thermoelectric materials is inversely proportional to the thermal conductivity.     

面向单晶SiC原子级表面制造的等离子体辅助抛光技术

目前Si基半导体由于其自身材料特性的限制,已经越来越难以满足高速发展的现代电力电子技术对半导体器件的性能要求.SiC作为新一代半导体材料具有显著的性能优势,但由于其属于典型的难加工材料,实现SiC晶圆的高质量与高效率加工成为了推动其产业化应用进程的关键.本综述在回顾近年来SiC超精密加工技术研究进展的基础上,重点介绍了一种基于等离子体氧化改性的SiC高效超精密抛光技术,分析了该技术的材料去除机理、典型装置、改性过程及抛光效果.分析结果表明,该技术具有较高的去除效率,能够获得原子级平坦表面,并且不会产生亚表面损伤.同时针对表面改性辅助抛光技术加工SiC表面过程中出现的台阶现象,探讨了该台阶结构的产生机理及调控策略.最后对等离子体辅助抛光技术的发展与挑战进行了展望.     

硒化亚铜薄膜热电性能研究进展

热电材料可以实现热能和电能的相互转换,它是一种环境友好的功能性材料.当前,热电材料的热电转换效率低,这严重制约了热电器件的大规模应用,因此寻找更加优异热电性能的新材料或提高传统热电材料的热电性能成为热电研究的主题.与块状材料相比,薄膜具有二维的宏观性质和一维的纳米结构特性,方便研究材料的物理机制与性能的关系,还适用于制备可穿戴电子设备.本文总结了Cu₂Se薄膜5种不同的制备方法,包括电化学沉积、热蒸发、旋涂、溅射以及脉冲激光沉积.另外,结合典型事例,总结了薄膜的表征手段,并从Cu₂Se的电导率、塞贝克系数和热导率等参数出发,讨论了各个参数对热电性能的影响机制.最后介绍了Cu₂Se薄膜热电的热门应用方向.     

低维纳米材料热电性能测试方法研究

通过近几十年的研究,人们对于块体及薄膜材料的热电性能已经有了较全面的认识,热电优值ZT的提高取得了飞速的进展,比如碲化铋相关材料、硒化亚铜相关材料、硒化锡相关材料的最大ZT值都突破了2.但是,这些体材料的热电优值距离大规模实用仍然有较大的差距.通过理论计算得知,当块体热电材料被制作成低维纳米结构材料时,比如二维纳米薄膜、一维纳米线,热电性能会得到显著的改善,具有微纳米结构材料的热电性能研究引起了科研人员的极大兴趣.当块体硅被制作成硅纳米线时,热电优值改善了将近100倍.然而,微纳米材料的热电参数测量极具挑战,因为块体材料的热电参数测量方法和测试平台已经不再适用于低维材料,需要开发出新的测量方法和测试平台用来研究低维材料的热导率、电导率和塞贝克系数.本文综述了几种用于精确测量微纳米材料热电参数的微机电结构,包括双悬空岛、单悬空岛、悬空四探针结构,详细介绍了每一种微机电结构的制备方法、测量原理以及对微纳米材料热电性能测试表征的实例.     

Energy transport in one-dimensional thermoelectric systems

The efficiency of thermoelectric power generators and the coefficient of performance of thermoelectric refrigerators increase rapidly in the region of small ZT, and then level off to a flat curve in the region of large ZT, where ZT is the figure of merit. Therefore, simply because one-dimensional thermoelectric materials have high ZT predicted theoretically does not imply that efficient thermoelectric devices can be built with such one-dimensional systems. Our numerical analysis, based on the fundamental thermodynamics which is independent of material systems, with emphasis on energy transport has confirmed this conjecture.     

热电物理的研究进展

热电效应在发电，致冷方面有巨大的应用潜力，这些年来，人们为提高热电能量转换效率进行了不懈的努力，文章概述了从机理上提高材料热性能的一般途径，在此基础上，介绍了最近几年在氧化物超导体，ＴＰｎ３化合物，富硼固体等新材料体系中，以及在非均匀材料，复合型材料，量子阱结构等新形式材料中的研究结果。     

Recent advances in non-Pb-based group-Ⅳ chalcogenides for environmentally-friendly thermoelectric materials

Pb-based group-IV chalcogenides including Pb Te and Pb Se have been extensively studied as high performance thermoelectric materials during the past few decades.However,the toxicity of Pb inhibits their applications in vast fields due to the serious harm to the environment.Recently the Pb-free group-IV chalcogenides have become an extensive research subject as promising thermoelectric materials because of their unique thermal and electronic transport properties as well as the enviromentally friendly advantage.This paper briefly summarizes the recent research advances in Sn-,Ge-,and Sichalcogenides thermoelectrics,showing the unexceptionally high thermoelectric performance in Sn Se single crystal,and the significant improvement in thermoelectric performance for those polycrystalline materials by successfully modulating the electronic and thermal transport through using some well-developed strategies including band engineering,nanostructuring and defect engineering.In addition,some important issues for future device applications,including N-type doping and mechanical and chemical stabilities of the new thermoelectrics,are also discussed.     

Investigation of the thermoelectric properties of one-layer transition metal dichalcogenides

Transition metal dichalcogenides (TMDCs) have attracted various research interests as one of the priorities of materials research due to their promising properties, especially in the field of thermoelectricity. The efficiency or performance of thermoelectric devices is expressed in terms of the thermoelectric figure-of-merit (ZT) – a standard indicator of a material's thermoelectric properties for use in cooling systems. The evaluation of ZT is principally determined by the thermoelectric characteristics of the nanomaterials. In this paper, a set of investigative computations was performed to study the thermoelectric properties of monolayer TMDCs according to the semiclassical treatment of the Boltzmann transport equation. It was confirmed that the thermoelectric properties of 2D materials can be greatly improved compared with their bulk properties. Calculations show an improvement in the power factor for the TMDCs under consideration, and, thus, the ZT compared to the bulk state due to an improvement in the Seebeck modulus and electrical conductivity, without significantly affecting the thermal conductivity and negatively affecting the ZT. These materials show clear characteristic variations at room temperature, with the highest ZT values of 2.919 and 2.873 obtained for WSe2 and WS2, respectively.     

Advances in thermoelectrics

Thermoelectric generators, capable of directly converting heat into electricity, hold great promise for tackling the ever-increasing energy sustainability issue. The thermoelectric energy conversion efficiency is heavily dependent upon the materials’ performance that is quantified by the dimensionless figure-of-merit (ZT). Therefore, the central issue in the research of thermoelectric materials lies in continuously boosting the ZT value. Although thermoelectric effects were discovered in the nineteenth century, it was only until the 1950s when classic materials like Bi₂Te₃ and PbTe were developed and basic science of thermoelectrics was established. However, the research of thermoelectrics did not take a smooth path but a rather tortuous one with ups and downs. After hiatus in the 1970s and 1980s, relentless efforts starting from the 1990s were devoted to understanding the transport and coupling of electrons and phonons, identifying strategies for improving the thermoelectric performance of existing materials, and discovering new promising compounds. Rewardingly, substantial improvements in materials’ performance have been achieved that broke the ZT limit of unity. Meanwhile, advancements in fundamental understanding related to thermoelectrics have also been made. In this Review, recent advances in the research of thermoelectric materials are overviewed. Herein, strategies for improving and decoupling the individual thermoelectric parameters are first reviewed, together with a discussion on open questions and distinctly different opinions. Recent advancements on a number of good thermoelectric materials are highlighted and several newly discovered promising compounds are discussed. Existing challenges in the research of thermoelectric materials are outlined and an outlook for the future thermoelectrics research is presented. The paper concludes with a discussion of topics in other fields but related to thermoelectricity.