Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particleswarm optimization method in combination with first-principles density functional theory calculations, here we predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable 1T-MoS 2 -like ( α-Te), and metastable tetragonal (β-Te) and 2H-MoS 2 -like (γ-Te) structures. The underlying formation mechanism of such tri-layer arrangements is uniquely rooted in the multivalent nature of Te, with the central-layer Te behaving more metal-like (e.g., Mo), and the two outer layers more semiconductor-like (e.g., S). In particular, the α-Te phase can be spontaneously obtained from the magic thicknesses truncated along the [001] direction of the trigonal structure of bulk Te. Furthermore, both the α-and β-Te phases possess electron and hole mobilities much higher than MoS 2 , as well as salient optical absorption properties. These findings effectively extend the realm of 2D materials to group-VI monolayers, and provide a new and generic formation mechanism for designing 2D materials. The two-dimensional (2D) materials have been intensively investigated in recent years for their intriguingly emergent properties that can be exploited for electronic, photonic, spintronic, and catalytic device applications [1][2][3][4][5][6][7][8][9][10]. Various 2D monolayers have been synthetized beyond the first member system of graphene [1][2][3], including the group-IV monolayers of silicene [4] and stanene [8], the group-V monolayer of phosphorene [5], and the group-III monolayer of borophene [6,7]. Besides these group-III, -IV, and -V elemental monolayers, transition metal dichalcogenides (TMDCs) have also been attracted much attention because of their relatively wider, tunable, and direct band gaps and inherently stronger spin-orbit coupling [9,10]. Yet to date, somewhat surprisingly, no prediction or fabrication of group-VI elemental monolayers has been made, whose potential existence would not only further enrich our understanding of the realm of the 2D materials world, but could also offer new application potentials stemming from their uniquely physical and chemical properties.In this Letter, we add an attractive new category to the ever increasing 2D materials family by predicting the existence and fabrication of group-VI elemental monolayers centered on the metalloid element Te. Our theoretical calculations reveal that 2D monolayers of Te, named tellurene, can exist in the stable 1T-MoS 2 -like ( α-Te) structure, and metastable tetragonal (β-Te) and 2H-MoS 2 -like (γ-Te) structures. These tri-layer arrangements are driven by the unique multivalency nature of Te, with the central-layer Te behaving more metal-like, and the two outer layers more semiconductor-like. In particular, the monolayer and multilayers of α-Te can be readily obtained via a thickness-dependent structural phase tr...

We present a comparative study of DNA nucleobases [guanine (G), adenine (A), thymine (T), and cytosine (C)] adsorbed on hexagonal boron nitride (h-BN) sheet and graphene, using local, semilocal, and van der Waals (vdW) energy-corrected density-functional theory (DFT) calculations. Intriguingly, despite the very different electronic properties of BN sheet and graphene, we find rather similar binding energies for the various nucleobase molecules when adsorbed on the two types of sheets. The calculated binding energies of the four nucleobases using the local, semilocal, and DFT+vdW schemes are in the range of 0.54 ∼ 0.75 eV, 0.06 ∼ 0.15 eV, and 0.93 ∼ 1.18 eV, respectively. In particular, the DFT+vdW scheme predicts not only a binding energy predominantly determined by vdW interactions between the base molecules and their substrates decreasing in the order of G>A>T>C, but also a very weak hybridization between the molecular levels of the nucleobases and the π-states of the BN sheet or graphene. This physisorption of G, A, T, and C on the BN sheet (graphene) induces a small interfacial dipole, giving rise to an energy shift in the work function by 0.11 (0.22), 0.09 (0.15), −0.05 (0.01), and 0.06 (0.13) eV, respectively.

A flatband representing a highly degenerate and dispersionless manifold state of electrons may offer unique opportunities for the emergence of exotic quantum phases. To date, definitive experimental demonstrations of flatbands remain to be accomplished in realistic materials. Here, we present the first experimental observation of a striking flatband near the Fermi level in the layered Fe_{3}Sn_{2} crystal consisting of two Fe kagome lattices separated by a Sn spacing layer. The band flatness is attributed to the local destructive interferences of Bloch wave functions within the kagome lattices, as confirmed through theoretical calculations and modelings. We also establish high-temperature ferromagnetic ordering in the system and interpret the observed collective phenomenon as a consequence of the synergetic effect of electron correlation and the peculiar lattice geometry. Specifically, local spin moments formed by intramolecular exchange interaction are ferromagnetically coupled through a unique network of the hexagonal units in the kagome lattice. Our findings have important implications to exploit emergent flat-band physics in special lattice geometries.