N、P掺杂硼烯/石墨烯异质结的密度泛函理论研究

采用基于密度泛函理论的第一性原理计算方法系统研究了氮、磷掺杂对硼烯/石墨烯异质结的几何结构和电子性质的影响.结果表明,相较完整硼烯/石墨烯异质结的金属特性,氮、磷掺杂的硼烯/石墨烯异质结均表现为半导体特性.室温下的分子动力学模拟进一步论证了相关体系的动力学稳定性.研究结果能够为硼烯/石墨烯异质结在新型二维半导体材料中的应用提供参考价值.     

硼烯纳米带能带结构和态密度的第一性原理研究

基于密度泛函理论,采用第一性原理的方法计算H修饰边缘不同宽度硼稀纳米带的电荷密度、电子能带结构、总态密度和分波态密度。结果表明,硼烯纳米带的宽度大小影响着材料的导电性能,宽度5的硼烯纳米带是间接带隙简并半导体,带隙值为0.674 eV,而宽度7的硼烯纳米带却具有金属材料的性质。分波态密度表明,宽度5的硼烯纳米带的费米能级附近主要是由B-2s、2p电子态贡献,H-1s主要贡献于下价带且具有局域性,消除了材料边缘的不稳定性。宽度7的B-2p和H-1s电子态贡献的导带和价带处于主导地位,费米能级附近B-2p和H-1s电子态的杂化效应影响材料的整体发光性能。     

Energy band and charge-carrier engineering in skutterudite thermoelectric materials

The binary CoSb₃ skutterudite thermoelectric material has high thermal conductivity due to the covalent bond between Co and Sb, and the thermoelectric figure of merit, ZT, is very low. The thermal conductivity of CoSb₃ materials can be significantly reduced through phonon engineering, such as low-dimensional structure, the introduction of nano second phases, nanointerfaces or nanopores, which greatly improves their ZT values. The phonon engineering can optimize significantly the thermal transport properties of CoSb₃-based materials. However, the improvement of the electronic transport properties is not obvious, or even worse. Energy band and charge-carrier engineering can significantly improve the electronic transport properties of CoSb₃-based materials while optimizing the thermal transport properties. Therefore, the decoupling of thermal and electronic transport properties of CoSb₃-based materials can be realized by energy band and charge-carrier engineering. This review summarizes some methods of optimizing synergistically the electronic and thermal transport properties of CoSb₃ materials through the energy band and charge-carrier engineering strategies. Energy band engineering strategies include band convergence or resonant energy levels caused by doping/filling. The charge-carrier engineering strategy includes the optimization of carrier concentration and mobility caused by doping/filling, forming modulation doped structures or introducing nano second phase. These strategies are effective means to improve performance of thermoelectric materials and provide new research ideas of development of high-efficiency thermoelectric materials.     

Electronic and magnetic properties of pristine and hydrogenated borophene nanoribbons

The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the very recent discovery of borophene naturally draw attention to the yet-to-be-explored borophene nanoribbons (BNRs). We herein report a density functional theory (DFT) study of the electronic and magnetic properties of BNRs. The foci are the impact of orientation (denoted as BxNRs and ByNRs with their respective periodic orientations along x- and y-axis), ribbon width (N_x, N_y=4–15), and hydrogenation effects on the geometric, electronic and magnetic properties of BNRs. We found that the anisotropic quasi-planar geometric structure of BNR and the edge states largely govern its electronic and magnetic properties. In particular, pristine ByNRs adopt a magnetic ground state, either anti-ferromagnetic (AFM) or ferromagnetic (FM) depending on the ribbon width, while pristine BxNRs are non-magnetic (NM). Upon hydrogenation, all BNRs exhibit NM. Interestingly, both pristine and hydrogenated ByNRs undergo a metal-semiconductor-metal transition at N_y=7, while all BxNRs remain metallic.     

Transport coefficients in the mixed state of dirty superconductors

We present a general formalism for the calculation of electronic transport properties in inhomogeneous superconducting alloys, neglecting fluctuations of the self-consistent potentials. All previously known results can easily be rederived as limiting cases and for the first time the ultrasonic absorption and thermal conductivity are determined numerically throughout the whole mixed state regime.     

Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies

The recently discovered two-dimensional(2D) layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material. In this article, we review the recent advances in numerical studies of the thermal properties of monolayer phosphorene and phosphorene-based heterostructures. We first briefly review the commonly used first-principles and molecular dynamics(MD) approaches to evaluate the thermal conductivity and interfacial thermal resistance of 2D phosphorene. Principles of different steady-state and transient MD techniques have been elaborated on in detail. Next, we discuss the anisotropic thermal transport of phosphorene in zigzag and armchair chiral directions. Subsequently, the in-plane and cross-plane thermal transport in phosphorene-based heterostructures such as phosphorene/silicon and phosphorene/graphene is summarized. Finally, the numerical research in the field of thermal transport in 2D phosphorene is highlighted along with our perspective of potentials and opportunities of 2D phosphorenes in electronic applications such as photodetectors, field-effect transistors, lithium ion batteries, sodium ion batteries, and thermoelectric devices.     

A comprehensive first-principle study of borophene-based nano gas sensor with gold electrodes

Using density functional theory combined with nonequilibrium Green’s function method,the transport properties of borophene-based nano gas sensors with gold electrodes are calculated,and comprehensive understandings regarding the effects of gas molecules,MoS2 substrate and gold electrodes to the transport properties of borophene are made.Results show that borophene-based sensors can be used to detect and distinguish CO,NO,NO2 and NH3 gas molecules,MoS2 substrate leads to a nonlinear behavior on the current-voltage characteristic,and gold electrodes provide charges to borophene and form a potential barrier,which reduced the current values compared to the current of the systems without gold electrodes.Our studies not only provide useful information on the computationally design of borophene-based gas sensors,but also help understand the transport behaviors and underlying physics of 2D metallic materials with metal electrodes.     

Nanoscale thermal transport: Theoretical method and application

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property.     

High-pressure route to superhard boron-rich solids

Novel superhard phases are expected to be found among various high-pressure polymorphs of light element compounds. Besides diamond-like phases, the icosahedral boron-rich solids are of particular interest because they could combine high hardness with advanced electronic and phonon transport properties, lightness, high thermal and chemical stability. Here we review some recent results on high-pressure synthesis of novel boron-rich solids.     

硼烯和碱土金属硼化物二维纳米材料的制备、结构、物性及应用研究

随着石墨烯研究的兴起,二维纳米材料得以迅速发展.在众多的二维纳米材料中,硼烯和碱土金属硼化物二维材料由于具有高费米速度、高杨氏模量、高透光性、高延展性、高度的各向异性、大的泊松比和高的化学稳定性等独特的性质,成为研究人员关注的焦点.本文侧重介绍目前硼烯和碱土金属硼化物二维纳米材料的制备工艺、结构、物性和应用情况.首先总结了目前硼烯的主要结构构型和制备及掺杂工艺;其次介绍了碱土金属硼化物二维纳米材料的理论结构构型和可能的制备路线;最后对硼烯和二维碱土金属硼化物纳米材料的物理特性进行归纳总结,同时预测它们未来最可能实现应用的领域.     

Anomalous strain effect on the thermal conductivity of borophene: a reactive molecular dynamics study

Borophene, an atomically thin, corrugated, crystalline two-dimensional boron sheet, has been recently synthesized. Here we investigate mechanical properties and lattice thermal conductivity of borophene using reactive molecular dynamics simulations. We performed uniaxial tensile strain simulations at room temperature along in-plane directions, and found 2D elastic moduli of 188 N m⁻¹ and 403 N m⁻¹ along zigzag and armchair directions, respectively. This anisotropy is attributed to the buckling of the borophene structure along the zigzag direction. We also performed non-equilibrium molecular dynamics to calculate the lattice thermal conductivity. Considering its size-dependence, we predict room-temperature lattice thermal conductivities of 75.9 ± 5.0 W m⁻¹ K⁻¹ and 147 ± 7.3 W m⁻¹ K⁻¹, respectively, and estimate effective phonon mean free paths of 16.7 ± 1.7 nm and 21.4 ± 1.0 nm for the zigzag and armchair directions. In this case, the anisotropy is attributed to differences in the density of states of low-frequency phonons, with lower group velocities and possibly shorten phonon lifetimes along the zigzag direction. We also observe that when borophene is strained along the armchair direction there is a significant increase in thermal conductivity along that direction. Meanwhile, when the sample is strained along the zigzag direction there is a much smaller increase in thermal conductivity along that direction. For a strain of 8% along the armchair direction the thermal conductivity increases by a factor of 3.5 (250%), whereas for the same amount of strain along the zigzag direction the increase is only by a factor of 1.2 (20%). Our predictions are in agreement with recent first principles results, at a fraction of the computational cost. The simulations shall serve as a guide for experiments concerning mechanical and thermal properties of borophene and related 2D materials.     

Strongly anisotropic thermal conductivity in planar hexagonal borophene oxide sheet

The flat hexagonal borophene oxide (B₂O) has the highest Li storage capacity among existing two-dimensional materials. Thermal conductivity is an important parameter for the safety of Li-ion batteries. We investigate the lattice thermal conductivity of B₂O by solving phonon Boltzmann transport equation combined with the first-principles calculations. We found that the relaxation time approximation remarkably underestimate the thermal conductivity (κ) of monolayer B₂O, revealing phonon hydrodynamics characteristic. The κ of B₂O from the exact solution of Boltzmann transport equation is 53 W m⁻¹ K⁻¹ and 130 W m⁻¹ K⁻¹ along armchair-direction and zigzag-direction at 300 K, respectively. B₂O exhibits strong thermal transport anisotropy due to anisotropic phonon group velocity, obviously larger than that of other borophene allotropes. At room temperature, the phonon mean free path of B₂O is about 231 nm and 49 nm along armchair-direction and zigzag-direction, respectively. The highly anisotropic thermal conductivity of B₂O offers new possibilities for its applications in thermal management.     

Quantum phase transitions in electronic systems

Quantum phase transitions occur at zero temperature when some non‐thermal control‐parameter like pressure or chemical composition is changed. They are driven by quantum rather than thermal fluctuations. In this review we first give a pedagogical introduction to quantum phase transitions and quantum critical behavior emphasizing similarities with and differences to classical thermal phase transitions. We then illustrate the general concepts by discussing a few examples of quantum phase transitions occurring in electronic systems. The ferromagnetic transition of itinerant electrons shows a very rich behavior since the magnetization couples to additional electronic soft modes which generates an effective long‐range interaction between the spin fluctuations. We then consider the influence of rare regions on quantum phase transitions in systems with quenched disorder, taking the antiferromagnetic transitions of itinerant electrons as a primary example. Finally we discuss some aspects of the metal‐insulator transition in the presence of quenched disorder and interactions.     

Thermoelectric transport and spin density of graphene nanoribbons with Rashba spin–orbit interaction

In the present paper, we have theoretically investigated thermoelectric transport properties of armchair and zigzag graphene nanoribbons with Rashba spin–orbit interaction, as well as dephasing scattering processes by applying the nonequilibrium Green function method. Behaviors of electronic and thermal currents, as well as thermoelectric coefficients are studied. It is found that both electronic and thermal currents decrease, and thermoelectric properties been suppressed, with increasing strength of Rashba spin–orbit interaction. We have also studied spin split and spin density induced by Rashba spin–orbit interaction in the graphene nanoribbons.     

强关联电子系统中的热输运测量

当考虑电子间的库伦排斥相互作用,以及电荷、自旋和轨道之间的相互耦合时,诸多超越 了近自由电子框架的新奇量子态涌现而出,如非常规超导态和量子自旋液体等。对这些新奇物态 的认知不仅会拓展现有的知识框架,也有望引发新一轮的量子科技革命。因此,对强关联物理的 研究是当下凝聚态物理领域的前沿课题。铜基高温超导体的母体是一种莫特绝缘体,在传统的能 带论之下被预言为金属态。然而电子间的强关联行为使得它表现出绝缘体的性质。由于莫特绝缘 体中库伦相互作用致使能隙打开并冻结其中的电荷自由度,所以在该体系中难以开展电输运性质 的测量研究。作为一种对于元激发（不仅包括电子,还包括磁振子、自旋子等）敏感的探针,热输 运测量在强关联电子系统的研究中发挥着重要的作用。本文回顾了近些年在非常规超导、重费米 子系统和量子自旋液体研究中一些有趣的纵向热输运性质的研究成果,并与我们近期发表的运用 横向热导率测量热霍尔现象的综述文章相互补充。      

低维纳米材料量子热输运与自旋热电性质 ——非平衡格林函数方法的应用

低维材料不断涌现的新奇性质吸引着科学研究者的目光. 除了电子的量子输运行为之外, 人们也陆续发现和确认了热输运中显著的量子行为, 如 热导低温量子化、声子子带、尺寸效应、瓶颈效应等. 这些小尺度体系的热输运性质可以很好地用非平衡格林函数来描述. 本文首先介绍了量子热输运的特性、声子非平衡格林函数方法及其在低维纳米材料中的研究进展; 其次回顾了近年来在 一系列低维材料中发现的热-自旋输运现象. 这些自旋热学现象展现了全新的热电转换机制, 有助于设计新型的热电转换器件, 同时也给出了用热产生自旋流的新途径; 最后介绍了线性响应理论以及在此理论框架下结合声子、电子非平衡格林函数方法进行的一些有益的探索. 量子热输运的研究对热效应基础研究以及声子学器件、能量转换器件的发展有着不可替代的重要作用.     

Anisotropic phonon thermal transport in two-dimensional layered materials

Two-dimensional layered materials (2DLMs) have attracted growing attention in optoelectronic devices due to their intriguing anisotropic physical properties. Different members of 2DLMs exhibit unique anisotropic electrical, optical, and thermal properties, fundamentally related to their crystal structure. Among them, directional heat transfer plays a vital role in the thermal management of electronic devices. Here, we use density functional theory calculations to investigate the thermal transport properties of representative layered materials: β-InSe, γ-InSe, MoS₂, and h-BN. We found that the lattice thermal conductivities of β-InSe, γ-InSe, MoS₂, and h-BN display diverse anisotropic behaviors with anisotropy ratios of 10.4, 9.4, 64.9, and 107.7, respectively. The analysis of the phonon modes further indicates that the phonon group velocity is responsible for the anisotropy of thermal transport. Furthermore, the low lattice thermal conductivity of the layered InSe mainly comes from low phonon group velocity and atomic masses. Our findings provide a fundamental physical understanding of the anisotropic thermal transport in layered materials. We hope this study could inspire the advancement of 2DLMs thermal management applications in next-generation integrated electronic and optoelectronic devices.     

Factors influencing the electronic properties of arrays of ligand-stabilized gold nanocrystals

We review our recent progress on probing the electronic properties of self-assembled arrays of ligand-stabilized gold nanocrystals via charge transport measurements on both laterally- and vertically-contacted arrays. We show that the electronic properties of these assemblies can be manipulated through experimental control of the nanocrystal diameter, the array formation conditions and the nature of the protecting ligand.