Li-Chuan Zhang

Diverse anisotropy of phonon transport in two-dimensional IV-VI compounds: A first-principles study

New classes of two-dimensional (2D) materials beyond graphene, including layered and non-layered, and their heterostructures, are currently attracting increasing interest due to their promising applications in nanoelectronics, optoelectronics and clean energy, where thermal transport is a fundamental physical parameter. In this paper, we systematically investigated the phonon transport properties of the 2D orthorhombic group IV-VI compounds of GeS, GeSe, SnS and SnSe by solving the Boltzmann transport equation (BTE) based on first-principles calculations. Despite their similar puckered (hinge-like) structure along the armchair direction as phosphorene, the four monolayer compounds possess diverse anisotropic properties in many aspects, such as phonon group velocity, Youngs modulus and lattice thermal conductivity (κ), etc. Especially, the κ along the zigzag and armchair directions of monolayer GeS shows the strongest anisotropy while monolayer SnS and SnSe show almost isotropy in phonon transport. The origin of the diverse anisotropy is fully studied and the underlying mechanism is discussed in details. With limited size, the κ could be effectively lowered, and the anisotropy could be effectively modulated by nanostructuring, which would extend the applications to nanoscale thermoelectrics and thermal management. Our study offers fundamental understanding of the anisotropic phonon transport properties of 2D materials, and would be of significance for further study, modulation and applications in emerging technologies.

Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility

By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (~1.45 eV) and a high hole mobility (of order 10000 cm2V−1S−1), and will bear an indirect-direct gap transition under a rather low strain (<0.5 GPa). Tinselenidene has a very small Young’s modulus (20–40 GPa) and an ultralow lattice thermal conductivity (<3 Wm−1K−1 at 300 K), making it probably the most flexible and most heat-insulating material in known 2D atomic materials. In addition, tinseleniden has a large negative Poisson’s ratio of −0.17, thus could act as a 2D auxetic material. With these intriguing properties, tinselenidene could have wide potential applications in thermoelectrics, nanomechanics and optoelectronics.

Structural properties of GeSn thin films grown by molecular beam epitaxy

GeSn thin films on Ge (001) with various Sn concentrations from 3.36 to 7.62% were grown by molecular beam epitaxy and characterized. The structural properties were analyzed by reciprocal space mapping in the symmetric (004) and asymmetric (224) planes by high resolution X-ray diffraction (XRD). The lateral correlation length (LCL) and the mosaic spread (MS) were extracted for the epi-layer peaks in the asymmetric (224) diffraction. With the increase of Sn concentration, the LCL reduces while the MS increases, indicating degrading crystalline quality. Dislocations were observed in the sample with 7.62% Sn concentration by transmission electron microscope, consistent with the strain relaxation found in XRD mapping. Besides, the surface morphologies were investigated.

A novel semiconductor compatible path for nano-graphene synthesis using CBr4 precursor and Ga catalyst

We propose a novel semiconductor compatible path for nano-graphene synthesis using precursors containing C-Br bonding and liquid catalyst. The unique combination of CBr4 as precursor and Ga as catalyst leads to efficient C precipitation at a synthesis temperature of 200°C or lower. The non-wetting nature of liquid Ga on tested substrates limits nano-scale graphene to form on Ga droplets and substrate surfaces at low synthesis temperatures of T ≤ 450°C and at droplet/substrate interfaces by C diffusion via droplet edges when T ≥ 400°C. Good quality interface nano-graphene is demonstrated and the quality can be further improved by optimization of synthesis conditions and proper selection of substrate type and orientation. The proposed method provides a scalable and transfer-free route to synthesize graphene/semiconductor heterostructures, graphene quantum dots as well as patterned graphene nano-structures at a medium temperature range of 400–700°C suitable for most important elementary and compound semiconductors.

Effect of thermal annealing on structural properties of GeSn thin films grown by molecular beam epitaxy

GeSn alloy with 7.68% Sn concentration grown by molecular beam epitaxy has been rapidly annealed at different temperatures from 300°C to 800°C. Surface morphology and roughness annealed below or equal to 500°C for 1 min have no obvious changes, while the strain relaxation rate increasing. When the annealing temperature is above or equal to 600°C, significant changes occur in surface morphology and roughness, and Sn precipitation is observed at 700°C. The structural properties are analyzed by reciprocal space mapping in the symmetric (004) and asymmetric (224) planes by high resolution X-ray diffraction. The lateral correlation length and the mosaic spread are extracted for the epi-layer peaks in the asymmetric (224) diffraction. The most suitable annealing temperature to improve both the GeSn lattice quality and relaxation rate is about 500°C.

Diverse anisotropy of phonon transport in two-dimensional IV-VI compounds: A comparative study

New classes of two-dimensional (2D) materials beyond graphene, including layered and non-layered, and their heterostructures, are currently attracting increasing interest due to their promising applications in nanoelectronics, optoelectronics and clean energy, where thermal transport is a fundamental physical parameter. In this paper, we systematically investigated the phonon transport properties of the 2D orthorhombic group IV-VI compounds of GeS, GeSe, SnS and SnSe by solving the Boltzmann transport equation (BTE) based on first-principles calculations. Despite their similar puckered (hinge-like) structure along the armchair direction as phosphorene, the four monolayer compounds possess diverse anisotropic properties in many aspects, such as phonon group velocity, Youngs modulus and lattice thermal conductivity (κ), etc. Especially, the κ along the zigzag and armchair directions of monolayer GeS shows the strongest anisotropy while monolayer SnS and SnSe show almost isotropy in phonon transport. The origin of the diverse anisotropy is fully studied and the underlying mechanism is discussed in details. With limited size, the κ could be effectively lowered, and the anisotropy could be effectively modulated by nanostructuring, which would extend the applications to nanoscale thermoelectrics and thermal management. Our study offers fundamental understanding of the anisotropic phonon transport properties of 2D materials, and would be of significance for further study, modulation and applications in emerging technologies.