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16 papers
Taming Convergence in the Determinant Approach for X-Ray Excitation Spectra
Yufeng Liang, David Prendergast
A determinant formalism in combination with \emph{ab initio} calculations proposed recently has paved a new way for simulating and interpreting x-ray excitation spectra. The new me…
Quantum Many-Body Effects in X-Ray Spectra Efficiently Computed using a Basic Graph Algorithm
Yufeng Liang, David Prendergast
The growing interest in using x-ray spectroscopy for refined materials characterization calls for accurate electronic-structure theory to interpret x-ray near-edge fine structure.…
Optically discriminating carrier-induced quasiparticle band gap and exciton energy renormalization in monolayer MoS2
Kaiyuan Yao, Aiming Yan, Salman Kahn +7
Optoelectronic excitations in monolayer MoS2 manifest from a hierarchy of electrically tunable, Coulombic free-carrier and excitonic many-body phenomena. Investigating the fundamen…
Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
Yufeng Liang, John Vinson, Sri Pemmeraju +3
Constrained-occupancy self-consistent-field (SCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first-principle…
Strongly bound excitons dominate electronic relaxation in resonantly excited twisted bilayer graphene
Hiral Patel, Lola Brown, Yufeng Liang +3
When two sheets of graphene stack in a twisted bilayer graphene (tBLG) configuration, the resulting constrained overlap between interplanar 2p orbitals produce angle-tunable electr…
Carrier Plasmon Induced Nonlinear Band Gap Renormalization in Two-Dimensional Semiconductors
Yufeng Liang, Li Yang
In reduced-dimensional semiconductors, doping-induced carrier plasmons can strongly couple with quasiparticle excitations, leading to a significant band gap renormalization. We dev…
Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
Vy Tran, Ryan Soklaski, Yufeng Liang +1
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit…
New Mechanism for Strongly Bound Excitons in Gapless Two-Dimensional Structures
Yufeng Liang, Ryan Soklaski, Shouting Huang +4
Common wisdom asserts that bound excitons cannot form in high-dimensional (d>1) metallic structures because of their overwhelming screening and unavoidable resonance with nearby co…
Temperature Renormalization of Optical Spectra of Monolayer MoS2
Ryan Soklaski, Yufeng Liang, Changjian Zhang +3
Newly measured optical absorption and photoluminescence spectra reveal substantial frequency shifts of both exciton and trion peaks as monolayer MoS2 is cooled from 363 K to 4 K. F…
Van Hove Singularities and Excitonic Effects in the Optical Conductivity of Twisted Bilayer Graphene
Robin W. Havener, Yufeng Liang, Lola Brown +2
We report a systematic study of the optical conductivity of twisted bilayer graphene (tBLG) across a large energy range (1.2 eV to 5.6 eV) for various twist angles, combined with f…
Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenide
Yufeng Liang, Shouting Huang, Ryan Soklaski +1
We report the quasiparticle energy of monolayer of molybdenum and tungsten dichalcogenides, MX2 (M=Mo, W; X=S, Se, Te). Beyond calculating bandgaps, we have achieved converged abso…
Exciton Energy Spectra in Two-Dimensional Graphene Derivatives
Shouting Huang, Yufeng Liang, Li Yang
The energy spectra and wavefunctions of bound excitons in important two-dimensional (2D) graphene derivatives, i.e., graphyne and graphane, are found to be strongly modified by qua…
Topological kink states at a tilt boundary in gated multi-layer graphene
Abolhassan Vaezi, Yufeng Liang, Darryl H. Ngai +2
The search for new realization of topologically protected edge states is an active area of research. We show that a tilt boundary in gated multi-layer graphene supports topological…
Enhanced Many-Electron Effects on Excited States of Gated Bilayer Graphene
Yufeng Liang, Li Yang
By employing the first-principles GW-Bethe-Salpeter Equation (BSE) simulation, we obtain, for the first time, the accurate quasiparticle (QP) band gap, optical absorption spectra a…
Many-Electron Effects on Optical Absorption Spectra of Strained Graphene
Yufeng Liang, Shouting Huang, Li Yang
We employ the first-principles GW+Bethe Salpeter equation approach to study the electronic structure and optical absorption spectra of uniaxial strained graphene with many-electron…
Electronic Structure and Optical Absorption of Fluorographene
Yufeng Liang, Li Yang
A first-principles study on the quasiparticles energy and optical absorption spectrum of fluorographene is presented by employing the GW + Bethe-Salpeter Equation (BSE) method with…