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Exciton binding energy and excited states in monolayers of tungsten diselenide (WSe2) are investigated using the combined linear absorption and two-photon photoluminescence excitation spectroscopy. The exciton binding energy is determined…
We present a systematic study of the variables affecting the electronic and optical properties of two-dimensional(2D) crystals within \textit{ab initio} GW and GW plus Bethe Salpeter Equation (GW-BSE) calculations. As a prototypical 2D…
Through systematic experimental and theoretical studies of layer-thickness-dependent absorption in semiconducting MoSe$_2$ and WS$_2$ across the visible to near-infrared spectral range, we demonstrate a universal absorption behavior in…
The layer dependent structural, electronic and vibrational properties of SnS2 and SnSe2 are investigated using first-principles density functional theory (DFT). The in-plane lattice constants, interlayer distances and binding energies are…
Rich valleytronics and diverse defect-induced or interlayer pre-bandgap excitonics have been extensively studied in transition metal dichalcogenides (TMDCs), a system with fascinating optical physics. However, more intense high-energy…
We report an interpretation method for deep learning models that allows us to handle high-dimensional spectral data in materials science. The proposed method uses feature extraction and clustering analysis to categorize materials into…
Many of the fundamental optical and electronic properties of atomically thin transition metal dichalcogenides are dominated by strong Coulomb interactions between electrons and holes, forming tightly bound atom-like excitons. Here, we…
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials discovery studies due to the monumental computational cost…
Atomically thin semi-conductors are characterized by strongly bound excitons which govern the optical properties of the materials below and near the band edge. Efficient conversion of photons into electrical current requires, as a first…
The possibility of spatially resolving the optical properties of atomically thin materials is especially appealing as they can be modulated at the micro- and nanoscale by reducing their thickness, changing the doping level or applying a…
We calculate the excitation spectrum of single-layer MoS$_2$ at several hydrogen coverages by using a method based on first-principles Density-Matrix Time-Dependent Density-Functional Theory (TDDFT). Our results show that the fully…
We present a quantitatively accurate machine-learning (ML) model for the computational prediction of core-electron binding energies, from which x-ray photoelectron spectroscopy (XPS) spectra can be readily obtained. Our model combines…
Spectral ordering between dark and bright excitons in transition metal dichalcogenides is of increasing interest for optoelectronic applications. However, little is known about dark exciton energies and their binding energies. We report the…
Coherent coupling between excitons is at the heart of many-body interactions with transition metal dichalcogenide (TMD) heterostructures as an emergent platform for the investigation of these interactions. We employ multi-dimensional…
Beyond-diffraction-limit optical absorption spectroscopy provides profound information on the graded band structures of composition-spread and stacked two-dimensional materials, in which direct/indirect bandgap, interlayer coupling,…
Atomically thin two-dimensional crystals have revolutionized materials science. In particular, monolayer transition metal dichalcogenides promise novel optoelectronic applications, due to their direct energy gaps in the optical range. Their…
The optical response of two-dimensional materials is often significantly impacted by excitonic effects due to the reduced screening of attractive Coulomb interactions in low-dimensional systems. Accurate modeling of exciton formation and…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
The optical properties of monolayer transition metal dichalcogenides (TMDC) feature prominent excitonic natures. Here we report an experimental approach toward measuring the exciton binding energy of monolayer WS2 with linear differential…
Monolayer phosphorene provides a unique two-dimensional (2D) platform to investigate the fundamental dynamics of excitons and trions (charged excitons) in reduced dimensions. However, owing to its high instability, unambiguous…