Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials

Defect-induced conductivity anisotropy in MoS2monolayers

(2014) Mahdi Ghorbani-Asl et al.   PHYSICAL REVIEW B

Stability and electronic structures of native defects in single-layerMoS2

(2014) Ji-Young Noh et al.   PHYSICAL REVIEW B

DEFECT ENGINEERING OF 2D MONATOMIC-LAYER MATERIALS

(2013) QING PENG et al.   MODERN PHYSICS LETTERS B

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

(2013) Manish Chhowalla et al.   Nature Chemistry

Theory of neutral and charged excitons in monolayer transition metal dichalcogenides

(2013) Timothy C. Berkelbach et al.   PHYSICAL REVIEW B

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

(2013) Wei Chen et al.   PHYSICAL REVIEW B

Prediction of two-dimensional diluted magnetic semiconductors: Doped monolayer MoS2systems

(2013) Y. C. Cheng et al.   PHYSICAL REVIEW B

Mn-doped monolayer MoS2: An atomically thin dilute magnetic semiconductor

(2013) Ashwin Ramasubramaniam 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

Controlling Ferromagnetic Easy Axis in a LayeredMoS2Single Crystal

(2013) Sang Wook Han et al.   PHYSICAL REVIEW LETTERS

Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)

(2013) Norina A. Richter et al.   PHYSICAL REVIEW LETTERS

Hopping transport through defect-induced localized states in molybdenum disulphide

(2013) Hao Qiu et al.   Nature Communications

Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged and free excitons

(2013) Sefaattin Tongay et al.   Scientific Reports

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

Finite-size supercell correction schemes for charged defect calculations

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Effects of confinement and environment on the electronic structure and exciton binding energy of MoS2from first principles

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Defect and impurity properties of hexagonal boron nitride: A first-principles calculation

(2012) Bing Huang et al.   PHYSICAL REVIEW B

Two-Dimensional Transition Metal Dichalcogenides under Electron Irradiation: Defect Production and Doping

(2012) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW LETTERS

First-Principles Optical Spectra forFCenters in MgO

(2012) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

First-Principles Calculations of Luminescence Spectrum Line Shapes for Defects in Semiconductors: The Example of GaN and ZnO

(2012) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS

The role of defects and doping in 2D graphene sheets and 1D nanoribbons

(2012) Humberto Terrones et al.   REPORTS ON PROGRESS IN PHYSICS

Low-temperature photocarrier dynamics in monolayer MoS2

(2011) T. Korn et al.   APPLIED PHYSICS LETTERS

Possibility of transforming the electronic structure of one species of graphene adatoms into that of another by application of gate voltage: First-principles calculations

(2011) Kevin T. Chan et al.   PHYSICAL REVIEW B

Dielectric screening in two-dimensional insulators: Implications for excitonic and impurity states in graphane

(2011) Pierluigi Cudazzo et al.   PHYSICAL REVIEW B

Mechanisms of Postsynthesis Doping of Boron Nitride Nanostructures with Carbon from First-Principles Simulations

(2011) Natalia Berseneva et al.   PHYSICAL REVIEW LETTERS

Convergence study of neutral and charged defect formation energies in Si nanowires

(2010) Riccardo Rurali et al.   PHYSICAL REVIEW B

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

(2010) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires

(2009) Riccardo Rurali et al.   NANO LETTERS

Screening in two dimensions:GWcalculations for surfaces and thin films using the repeated-slab approach

(2008) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem

(2008) Audrius Alkauskas et al.   PHYSICAL REVIEW LETTERS