Substrate effects on charged defects in two-dimensional materials

Excitation to defect-bound band edge states in two-dimensional semiconductors and its effect on carrier transport

(2019) Dan Wang et al.   npj Computational Materials

Single Photon Sources in Atomically Thin Materials

(2019) Milos Toth et al.   Annual Review of Physical Chemistry

CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

(2018) Mit H. Naik et al.   COMPUTER PHYSICS COMMUNICATIONS

Improving accuracy of electrochemical capacitance and solvation energetics in first-principles calculations

(2018) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride

(2018) Jeffrey R. Reimers et al.   Journal of Chemical Theory and Computation

Color Centers in Hexagonal Boron Nitride Monolayers: A Group Theory and Ab Initio Analysis

(2018) Mehdi Abdi et al.   ACS Photonics

Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2

(2018) Mit H. Naik et al.   PHYSICAL REVIEW MATERIALS

Engineering Defect Transition-Levels through the van der Waals Heterostructure

(2018) Akash Singh et al.   Journal of Physical Chemistry C

Two-Level Quantum Systems in Two-Dimensional Materials for Single Photon Emission

(2018) Sunny Gupta et al.   NANO LETTERS

Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials

(2018) Tyler J. Smart et al.   PHYSICAL REVIEW MATERIALS

First-principles electrostatic potentials for reliable alignment at interfaces and defects

(2017) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Engineering two-dimensional electronics by semiconductor defects

(2017) Dan Wang et al.   Nano Today

First-principles investigation of quantum emission from hBN defects

(2017) Sherif Abdulkader Tawfik et al.   Nanoscale

Native defects and substitutional impurities in two-dimensional monolayer InSe

(2017) Dan Wang et al.   Nanoscale

Tunable and high-purity room temperature single-photon emission from atomic defects in hexagonal boron nitride

(2017) Gabriele Grosso et al.   Nature Communications

First-principles engineering of charged defects for two-dimensional quantum technologies

(2017) Feng Wu et al.   PHYSICAL REVIEW MATERIALS

Robust Multicolor Single Photon Emission from Point Defects in Hexagonal Boron Nitride

(2016) Toan Trong Tran et al.   ACS Nano

Tutorial: Defects in semiconductors—Combining experiment and theory

(2016) Audrius Alkauskas et al.   JOURNAL OF APPLIED PHYSICS

Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO2: New Theoretical Insights from an Improved Electrochemical Model

(2016) Jason D. Goodpaster et al.   Journal of Physical Chemistry Letters

Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)

(2016) Hai Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Defect engineering of two-dimensional transition metal dichalcogenides

(2016) Zhong Lin et al.   2D Materials

Atomic Defects in Two Dimensional Materials

(2015) Haider I. Rasool et al.   ADVANCED MATERIALS

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

(2015) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Deep-to-shallow level transition of Re and Nb dopants in monolayerMoS2with dielectric environments

(2015) Ji-Young Noh et al.   PHYSICAL REVIEW B

Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

(2015) Dan Wang et al.   PHYSICAL REVIEW LETTERS

Weighted-density functionals for cavity formation and dispersion energies in continuum solvation models

(2014) Ravishankar Sundararaman et al.   JOURNAL OF CHEMICAL PHYSICS

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

(2013) Falco Hüser et al.   PHYSICAL REVIEW B

Deep electron traps and origin ofp-type conductivity in the earth-abundant solar-cell material Cu2ZnSnS4

(2013) Dong Han et al.   PHYSICAL REVIEW B

Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems

(2013) Ravishankar Sundararaman et al.   PHYSICAL REVIEW B

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

(2013) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW LETTERS

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

ExtractingEversusk⃗effective band structure from supercell calculations on alloys and impurities

(2012) Voicu Popescu et al.   PHYSICAL REVIEW B

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Controlling Polarization at Insulating Surfaces: Quasiparticle Calculations for Molecules Adsorbed on Insulator Films

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS