477 citations · 1.4k across the 34 of their papers we have counts for
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Hierarchical Relaxation in Large-twist-angle Moire Drives Supermoire Formation
Chuqiao Shi, Giovanny Espitia, Yanxing Li +9
Supermoire lattices in large-angle twisted bilayers have recently been shown to emerge from periodic arrangements of commensurate stacking motifs, yet the microscopic structural me…
Exciton valley depolarization in monolayer MoS2: non-Markovian quantum dynamics, intervalley scattering, and the breakdown of the Dyakonov-Perel mechanism
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +2
In monolayer transition metal dichalcogenides, exciton valley relaxation is typically attributed to the Dyakonov-Perel (DP) mechanism, where frequent intravalley scattering with ph…
Moiré Phonons and Emergent Exciton-Phonon Coupling in a Moiré Heterobilayer
Can B. Uzundal, Woochang Kim, Zhiyuan Cui +13
Moiré superlattices have emerged as a new platform for engineering electronic and optical properties in van der Waals heterostructures, enabling control over correlated and exciton…
Moiré excitons in generalized Wigner crystals
Jing-Yang You, Chih-En Hsu, Zien Zhu +8
Moiré superlattices of transition-metal dichalcogenide bilayers host strong Coulomb interactions residing in narrow electron bands, leading to correlated insulating states at fract…
Exciton-defect interaction and optical properties from a first-principles T-matrix approach
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +2
Understanding exciton-defect interactions is critical for optimizing optoelectronic and quantum information applications in many materials. However, ab initio simulations of materi…
Exciton thermalization dynamics in monolayer MoS2: a first-principles Boltzmann equation study
Yang-hao Chan, Jonah B. Haber, Mit H. Naik +4
Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such pr…
Exciton-phonon coupling induces new pathway for ultrafast intralayer-to-interlayer exciton transition and interlayer charge transfer in WS2-MoS2 heterostructure: a first-principles study
Yang-hao Chan, Mit H. Naik, Jonah B. Haber +4
Despite the weak, van-der-Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50fs timescal…
Excitonic interactions and mechanism for ultrafast interlayer photoexcited response in van der Waals heterostructures
Chen Hu, Mit H. Naik, Yang-Hao Chan +1
Optical dynamics in van der Waals heterobilayers is of fundamental scientific and practical interest. Based on a time-dependent adiabatic GW approach, we discover a new many-electr…
Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS
Y. -H. Chan, Jonah B. Haber, Mit H. Naik +4
Exciton dynamics dictate the evolution of photoexcited carriers in photovoltaic and optoelectronic devices. However, interpreting their experimental signatures is a challenging the…
Hyperspectral imaging of excitons within a moiré unit-cell with a sub-nanometer electron probe
Sandhya Susarla, Mit H. Naik, Daria D. Blach +9
Electronic and optical excitations in two-dimensional moiré systems are uniquely sensitive to local atomic registries, leading to materials- and twist-angle specific correlated ele…
Moiré induced topology and flat bands in twisted bilayer WSe: A first-principles study
Sudipta Kundu, Mit H. Naik, H. R. Krishnamurthy +1
We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe. Flat bands, well separated in energy, emerge at the band…
Twister: Construction and structural relaxation of commensurate moiré superlattices
Saismit Naik, Mit H. Naik, Indrajit Maity +1
Introduction of a twist between layers of two-dimensional materials which leads to the formation of a moiré pattern is an emerging pathway to tune the electronic, vibrational and o…
Native Point Defects in Mono-- and Bi--layer Phosphorene
Sudipta Kundu, Mit H. Naik, Manish Jain
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies,…
Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase
Indrajit Maity, Mit H. Naik, Prabal K Maiti +2
The tunability of the interlayer coupling by twisting one layer with respect to another layer of two-dimensional materials provides a unique way to manipulate the phonons and relat…
Kolmogorov-Crespi Potential For Multilayer Transition Metal Dichalcogenides: Capturing Structural Transformations In Moiré Superlattices
Mit H. Naik, Indrajit Maity, Prabal K. Maiti +1
We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS, WS, MoSe an…
Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
Mit H. Naik, Manish Jain
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using…
Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS
Mit H. Naik, Manish Jain
Monolayer MoS has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of…
Vacancy defect in bulk and at (100) surface of GaN: A combined first-principles theoretical and experimental analysis
Sanjay Nayak, Mit H. Naik, Manish Jain +2
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk a…
CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations
Mit H. Naik, Manish Jain
Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level comput…
Origin of layer dependence in band structures of two-dimensional materials
Mit H. Naik, Manish Jain
We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a resul…