相关论文: Highly in-plane anisotropic optical properties of …
Recently a novel two-dimensional (2D) C$_{60}$ based crystal called quasi-hexagonal-phase fullerene (QHPF) has been fabricated and demonstrated to be a promising candidate for 2D electronic devices [Hou et al. Nature 606, 507-510 (2022)].…
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…
Two-dimensional fullerene networks have recently attracted increasing interest due to their diverse bonding topologies and mechanically robust architectures. In this work, we develop an accurate machine-learned potential NEP-C$_{24}$ for…
Semi-metallic graphene and semiconducting monolayer transition metal dichalcogenides (TMDCs) are the two-dimensional (2D) materials most intensively studied in recent years. Recently, black phosphorus emerged as a promising new 2D material…
Optical anisotropy is a fundamental attribute of some crystalline materials and is quantified via birefringence. A birefringent crystal not only gives rise to asymmetrical light propagation but also attenuation along two distinct…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
Black phosphorus (BP), an emerging two-dimensional (2D) material with intriguing optical properties, forms a promising building block in optics and photonics devices. In this work, we propose a simple structure composed of BP sandwiched by…
Nanoclusters like fullerenes as the unit to build intriguing two-dimensional topological structures is of great challenge. Here we propose three bridged fullerene monolayers and comprehensively investigate the novel fullerene monolayer as…
Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we…
Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future. Motivated by the recent research activities focused…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Anisotropy is ubiquitous in solids and enhanced in low-dimensional materials. In response to an electromagnetic wave, anisotropic absorptive and refractive properties result in dichroic and birefringent optical phenomena both in the linear…
Two-dimensional (2D) carbon allotropes have drawn significant interest owing to their impressive physical and chemical characteristics. Following graphene's isolation, a wide range of 2D carbon materials has been suggested, each with…
In a very recent experimental work [Gao et al., 2018 Adv. Mater. 30, 1707055], a graphene-like CuSe monolayer was realized. Motivated by this success, we performed first-principles calculations to investigate its electronic transport and…
In the fast growing two-dimensional (2D) materials family, anisotropic 2D materials, with their intrinsic in-plane anisotropy, exhibit a great potential in optoelectronics. One such typical material is black phosphorus (BP), with a…
The intrinsic carrier transport dynamics in phosphorene is theoretically examined. Utilizing a density functional theory treatment, the low-field mobility and the saturation velocity are characterized for both electrons and holes in the…
A multifold Hopf semimetal is a topological point node semimetal possessing an anisotropy in the internal electronic structure, e.g., the dipole structure of the Berry curvature. In this paper, the unique features of threefold Hopf…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
We analyze the occurrence of in-plane anisotropy in the electronic, magnetic, elastic and transport properties of more than one thousand 2D materials from the C2DB database. We identify hundreds of anisotropic materials and classify them…
Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…