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We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
We have studied the energetics, electronic structure, optical excitation, and electron relaxation of dinitromethane molecules (CH$_{2}$N$_{2}$O$_{4}$) adsorbed on semiconducting carbon nanotubes (CNTs) of chiral index (n,0) (n=7, 10, 13,…
We show that ordered monolayers of organic molecules stabilized by hydrogen bonding on the surface of exfoliated few-layer hexagonal boron nitride (hBN) flakes may be incorporated into van der Waals heterostructures with integral few-layer…
Photo-excitation is a very powerful way to instantaneously drive a material into a novel quantum state without any fabrication, and variable ultrafast techniques have been developed to observe how electron-, lattice-, and spin-degrees of…
Bottomonium S-wave states were studied using lattice NRQCD. Masses of ground and excited states were calculated using multiexponential fitting to a set of correlation functions constructed using both local and wavefunction-smeared…
Polyynes are linear carbon chains characterized by alternated single and triple bonds and terminated by hydrogen or other terminal substituents. They can be synthesized by pulsed laser ablation in liquid (PLAL) as a scalable,…
The formation of technologically valuable nanocarbon structures under extreme conditions, such as those produced during high-explosive detonations, remains poorly understood but holds significant potential for the development of controlled…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
An exact diagonalization technique is used to investigate the low-lying excited polaron states in the Holstein model for the infinite one-dimensional lattice. For moderate values of the adiabatic ratio, a new and comprehensive picture,…
Many small proteins fold via a first-order "all-or-none" transition directly from an expanded coil to a compact native state. Here we study an analogous direct freezing transition from an expanded coil to a compact crystallite for a simple…
Two-dimensional (2D) crystals of semiconducting transition metal dichalcogenides (TMD) absorb a large fraction of incident photons in the visible frequencies despite being atomically thin. It has been suggested that the strong absorption is…
Dynamics of optically-excited plasmonic nanoparticles are presently understood as a series of sequential scattering events, involving thermalization processes after pulsed optical excitation. One important step is the initiation of…
DNA is now firmly established as a versatile and robust platform for achieving synthetic nanostructures. While the folding of single molecules into complex structures is routinely achieved through engineering basepair sequences, much less…
We derive a material-realistic real-space many-body Hamiltonian for twisted bilayer graphene from first principles, including both single-particle hopping terms for $p_z$ electrons and long-range Coulomb interactions. By disentangling low-…
Surface confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, for devices generally requiring low conductivity substrates,…
An excitonic insulator phase is expected to arise from the spontaneous formation of electron-hole pairs (excitons) in semiconductors where the exciton binding energy exceeds the size of the electronic band gap. At low temperature, these…
We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der…
Probing extended polyene systems with energy in excess of the bright state ($1^1B_u^+$/$S_2$) band edge generates triplets via singlet fission. This process is not thought to involve the $2^1A_g^-$/$S_1$ state, suggesting that other states…
We experimentally demonstrate background-free, hyperfine-level-selective measurements of individual Cs atoms by simultaneous cooling to $5.3~\mu\rm K$ and imaging on the $6s_{1/2}\rightarrow 5d_{5/2}$ electric-quadrupole transition. We…
We report the first theoretical calculations of excited state absorptions (ESAs) from the singlet and triplet excitons, as well as the key intermediate in the singlet fission (SF) process, the spin singlet multiexciton triplet-triplet…