List of works - Shengbai Zhang

A nanoscale jigsaw-puzzle approach to large π-conjugated systems

scientific article

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

scholarly article in Physical Review B, vol. 82 no. 7, August 2010

Activated dissociation ofO2on Pb(111) surfaces by Pb adatoms

scholarly article in Physical Review B, vol. 80 no. 7, August 2009

Aharonov-Bohm interference in topological insulator nanoribbons

scientific article published on 13 December 2009

Altering the spin state of transition metal centers in metal-organic frameworks by molecular hydrogen adsorption: a first-principles study

scientific article published on 03 February 2011

Anisotropic Strain Induced Directional Metallicity in Highly Epitaxial LaBaCo2O5.5+δ Thin Films on (110) NdGaO3

scientific article

Atomic scale high-angle annular dark field STEM analysis of the N configuration in dilute nitrides of GaAs

scholarly article in Physical Review B, vol. 80 no. 12, September 2009

Atomic-Scale Magnetism of Cr-Doped Bi2Se3 Thin Film Topological Insulators

scientific article

Atomically flat and thermally stable graphene on Si(111) with preserved intrinsic electronic properties

scientific article published on 27 April 2018

B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals

Carbon kagome lattice and orbital-frustration-induced metal-insulator transition for optoelectronics

scientific article published on 18 August 2014

Carrier-Multiplication-Induced Structural Change during Ultrafast Carrier Relaxation and Nonthermal Phase Transition in Semiconductors

scientific article published on 13 September 2016

Carrier-induced transient defect mechanism for non-radiative recombination in InGaN light-emitting devices

scientific article published on 14 April 2016

Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

scientific article published on 01 July 2016

Comparative Study of Carbon and BN Nanographenes: Ground Electronic States and Energy Gap Engineering

Compensation in Al-doped ZnO by Al-related acceptor complexes: synchrotron x-ray absorption spectroscopy and theory

scientific article published on 28 January 2013

Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

scientific article published on 06 May 2009

Correlated High-Pressure Phase Sequence of VO2 under Strong Compression

scientific article published on 18 April 2018

Determination of formation and ionization energies of charged defects in two-dimensional materials.

scientific article published on 12 May 2015

Dirac fermions in strongly bound graphene systems.

scientific article published on 14 November 2012

Direct atom-by-atom chemical identification of nanostructures and defects of topological insulators

scientific article published on June 2013

Discovering lead-free perovskite solar materials with a split-anion approach

scientific article published on 9 September 2015

Donor–donor binding in semiconductors: Engineering shallow donor levels for ZnTe

article by Anderson Janotti et al published 27 October 2003 in Applied Physics Letters

Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide

scientific article published on 15 April 2004

Effective chemical potential for non-equilibrium systems and its application to molecular beam epitaxy of Bi2Se3

Effects of Hydrogen on the Electronic Properties of Dilute GaAsN Alloys

scientific article published in Physical Review Letters

Effects of N on the electronic structures of H defects in III–V semiconductors

article published in 2004

Electron-rich driven electrochemical solid-state amorphization in Li-Si alloys

scientific article

Endohedral metalloborofullerenes La2@B80 and Sc3N@B80: a density functional theory prediction

scientific article

Experimental observation of quantum oscillation of surface chemical reactivities

scholarly article

Fermi-Level Tuning of EpitaxialSb2Te3Thin Films on Graphene by Regulating Intrinsic Defects and Substrate Transfer Doping ⬇️

scientific article published on February 10, 2012

First-principles calculation of thermodynamic stability of acids and bases under pH environment: A microscopic pH theory

scientific article published on 01 April 2012

First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters

scientific article

First-principles study of oxygenated diamond (001) surfaces with and without hydrogen

Graphene cover-promoted metal-catalyzed reactions

scientific article

Graphene oxide as an ideal substrate for hydrogen storage

scientific article

Graphene oxide: A promising nanomaterial for energy and environmental applications

Growing extremely thin bulklike metal film on a semiconductor surface: Monolayer Al(111) on Si(111)

Growth model for atomic ordering: the case for quadruple-period ordering in GaAsSb alloys.

scientific article

Half metallicity along the edge of zigzag boron nitride nanoribbons

scholarly article in Physical Review B, vol. 78 no. 20, November 2008

High-Temperature Ionic Epitaxy of Halide Perovskite Thin Film and the Hidden Carrier Dynamics

scientific article published on 18 July 2017

High-Temperature Quantum Anomalous Hall Effect in n-p Codoped Topological Insulators ⬇️

scientific article published on 27 July 2016

Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes

scientific article published in October 2008

Hydrogen Storage in Novel Organometallic Buckyballs

scientific article (publication date: 22 April 2005)

Hydrogen passivation effect in nitrogen-doped ZnO thin films

Hydrogenation: A Simple Approach To Realize Semiconductor−Half-Metal−Metal Transition in Boron Nitride Nanoribbons

scientific article published on 01 February 2010

Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD

scientific article published in January 2006

Interactions between Al₁₂X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity

scientific article published on 6 May 2011

Interactions between nitrogen, hydrogen, and gallium vacancies inGaAs1−xNxalloys

scholarly article by Anderson Janotti et al published 30 April 2003 in Physical Review B

Kinetics stabilized doping: computational optimization of carbon-doped anatase TiO2 for visible-light driven water splitting

scientific article published on 4 January 2016

Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method

scientific article published on 6 January 2017

Manipulating topological phase transition by strain.

scientific article published on 31 January 2014

Manipulation of Optical Transmittance by Ordered-Oxygen-Vacancy in Epitaxial LaBaCo2O5.5+δ Thin Films

scientific article

Mapping the 3D surface potential in Bi₂Se₃.

scientific article published in January 2013

Microscopic origin of thep-type conductivity of the topological crystalline insulator SnTe and the effect of Pb alloying

scholarly article in Physical Review B, vol. 89 no. 4, January 2014

Morphology and texture evolution of nanostructured CaF2films on amorphous substrates under oblique incidence flux ⬇️

scientific article published on October 5, 2010

Nanostructured Carbon Allotropes with Weyl-like Loops and Points.

scientific article

Nanotube wires on commensurate InAs surfaces: binding energies, band alignments, and bipolar doping by the surfaces

scientific article published on 29 April 2004

New structural picture of the Ge2Sb2Te5 phase-change alloy

scientific article published on 13 January 2011

New twinning route in face-centered cubic nanocrystalline metals

scientific article published on 15 December 2017

Novel organometallic fullerene complexes for vehicular hydrogen storage

Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene

scientific article published on 07 June 2011

Optimizing photoelectrochemical properties ofTiO2by chemical codoping

scholarly article in Physical Review B, vol. 82 no. 19, November 2010

Origin of high thermal stability of amorphous Ge 1 Cu 2 Te 3 alloy: A significant Cu-bonding reconfiguration modulated by Te lone-pair electrons for crystallization

Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement

scholarly article in Physical Review B, vol. 85 no. 19, May 2012

Photo-oxidation of polyhydroxyl molecules on TiO2 surfaces: from hole scavenging to light-induced self-assembly of TiO2-cyclodextrin wires

scientific article published on 5 February 2007

Physics of defects and hydrogen in dilute nitrides

Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu_{3}Te_{2} Family

scientific article

Quantum oscillation in carrier transport in two-dimensional junctions

scientific article published on 18 April 2018

Realizing an intrinsic excitonic insulator by decoupling exciton binding energy from the minimum band gap

scholarly article in Physical Review B, vol. 98 no. 8, August 2018

Realizing chemical codoping in TiO2.

scientific article published on 22 June 2015

Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene

scientific article published on 31 December 2012

Revealing the biexciton and trion-exciton complexes in BN encapsulated WSe

scientific article published in Nature Communications

Reversible Lithium-Ion Insertion in Molybdenum Oxide Nanoparticles

Self-assembly of linear arrays of semiconductor nanoparticles on carbon single-walled nanotubes

scientific article published in December 2006

Self-catalyzed hydrogenation and dihydrogen adsorption on titanium carbide nanoparticles

scholarly article by Yufeng Zhao et al published July 2006 in Chemical Physics Letters

Semi-Dirac semimetal in silicene oxide

scientific article published on 19 January 2017

Size- and Surface-dependent Stability, Electronic Properties, and Potential as Chemical Sensors: Computational Studies on One-dimensional ZnO Nanostructures

Spontaneous formation of graphene on diamond (111) driven by B-doping induced surface reconstruction

scholarly article in Carbon, vol. 115, May 2017

Stability investigations on the non-vdW-exfoliated surfaces of the topological insulatorBi2Te3: A first-principles study

scholarly article in Physical Review B, vol. 93 no. 11, March 2016

Stability of graphene oxide phases from first-principles calculations

article by Lu Wang et al published 8 October 2010 in Physical Review B

Stable hydroxyl network on diamond (001) via first-principles and MD investigation

Stacking Fault Enriching the Electronic and Transport Properties of Few-Layer Phosphorenes and Black Phosphorus

scientific article published on 22 January 2016

Step structures on III-V phosphide (001) surfaces: how do steps and Sb affect CuPt ordering of GaInP2?

scientific article

Steps on As-terminated Ge(001) revisited: theory versus experiment

scientific article published in October 2001

Strong covalency-induced recombination centers in perovskite solar cell material CH3NH3PbI3.

scientific article

Structural and electronic properties ofZnGeAs2

scholarly article in Physical Review B, vol. 63 no. 19, May 2001

The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures.

scientific article

Theoretical Insights into the Structures of Graphene Oxide and Its Chemical Conversions Between Graphene

article

Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs

scholarly article in Physical Review B, vol. 65 no. 11, February 2002

Theory of the Dirac half metal and quantum anomalous Hall effect in Mn-intercalated epitaxial graphene ⬇️

scientific article published on 9 November 2015

Tight-binding description of graphyne and its two-dimensional derivatives

scientific article

Titanium-decorated graphene oxide for carbon monoxide capture and separation

scientific article

Topological insulators in transition-metal intercalated graphene: The role ofdelectrons in significantly increasing the spin-orbit gap

scholarly article in Physical Review B, vol. 87 no. 24, June 2013

Traditional Semiconductors in the Two-Dimensional Limit

scientific article published in February 2018

Vertical twinning of the Dirac cone at the interface between topological insulators and semiconductors.

scientific article

Vertical/Planar Growth and Surface Orientation of Bi2Te3 and Bi2Se3 Topological Insulator Nanoplates.

scientific article published on 29 April 2015

Wiring-up hydrogenase with single-walled carbon nanotubes

scientific article published on 30 October 2007

Π-Bond maximization of graphene in hydrogen addition reactions

scientific article published on 09 December 2011

List of works by Shengbai Zhang

A nanoscale jigsaw-puzzle approach to large π-conjugated systems

Accuracy of density functional theory methods for weakly bonded systems: The case of dihydrogen binding on metal centers

Activated dissociation ofO2on Pb(111) surfaces by Pb adatoms

Aharonov-Bohm interference in topological insulator nanoribbons

Altering the spin state of transition metal centers in metal-organic frameworks by molecular hydrogen adsorption: a first-principles study

Anisotropic Strain Induced Directional Metallicity in Highly Epitaxial LaBaCo2O5.5+δ Thin Films on (110) NdGaO3

Atomic scale high-angle annular dark field STEM analysis of the N configuration in dilute nitrides of GaAs

Atomic-Scale Magnetism of Cr-Doped Bi2Se3 Thin Film Topological Insulators

Atomically flat and thermally stable graphene on Si(111) with preserved intrinsic electronic properties

B80 and B101-103 clusters: remarkable stability of the core-shell structures established by validated density functionals

Carbon kagome lattice and orbital-frustration-induced metal-insulator transition for optoelectronics

Carrier-Multiplication-Induced Structural Change during Ultrafast Carrier Relaxation and Nonthermal Phase Transition in Semiconductors

Carrier-induced transient defect mechanism for non-radiative recombination in InGaN light-emitting devices

Communication: Effect of accidental mode degeneracy on Raman intensity in 2D materials: Hybrid functional study of bilayer phosphorene

Comparative Study of Carbon and BN Nanographenes: Ground Electronic States and Energy Gap Engineering

Compensation in Al-doped ZnO by Al-related acceptor complexes: synchrotron x-ray absorption spectroscopy and theory

Computational studies on hydrogen storage in aluminum nitride nanowires/tubes

Correlated High-Pressure Phase Sequence of VO2 under Strong Compression

Determination of formation and ionization energies of charged defects in two-dimensional materials.

Dirac fermions in strongly bound graphene systems.

Direct atom-by-atom chemical identification of nanostructures and defects of topological insulators

Discovering lead-free perovskite solar materials with a split-anion approach

Donor–donor binding in semiconductors: Engineering shallow donor levels for ZnTe

Doping by large-size-mismatched impurities: the microscopic origin of arsenic- or antimony-doped p-type zinc oxide

Effective chemical potential for non-equilibrium systems and its application to molecular beam epitaxy of Bi2Se3

Effects of Hydrogen on the Electronic Properties of Dilute GaAsN Alloys

Effects of N on the electronic structures of H defects in III–V semiconductors

Electron-rich driven electrochemical solid-state amorphization in Li-Si alloys

Endohedral metalloborofullerenes La2@B80 and Sc3N@B80: a density functional theory prediction

Experimental observation of quantum oscillation of surface chemical reactivities

Fermi-Level Tuning of EpitaxialSb2Te3Thin Films on Graphene by Regulating Intrinsic Defects and Substrate Transfer Doping ⬇️

First-principles calculation of thermodynamic stability of acids and bases under pH environment: A microscopic pH theory

First-principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters

First-principles study of oxygenated diamond (001) surfaces with and without hydrogen

Graphene cover-promoted metal-catalyzed reactions

Graphene oxide as an ideal substrate for hydrogen storage

Graphene oxide: A promising nanomaterial for energy and environmental applications

Growing extremely thin bulklike metal film on a semiconductor surface: Monolayer Al(111) on Si(111)

Growth model for atomic ordering: the case for quadruple-period ordering in GaAsSb alloys.

Half metallicity along the edge of zigzag boron nitride nanoribbons

High-Temperature Ionic Epitaxy of Halide Perovskite Thin Film and the Hidden Carrier Dynamics

High-Temperature Quantum Anomalous Hall Effect in n-p Codoped Topological Insulators ⬇️

Homobenzene: homoaromaticity and homoantiaromaticity in cycloheptatrienes

Hydrogen Storage in Novel Organometallic Buckyballs

Hydrogen passivation effect in nitrogen-doped ZnO thin films

Hydrogenation: A Simple Approach To Realize Semiconductor−Half-Metal−Metal Transition in Boron Nitride Nanoribbons

Impurity effects in ZnO and nitrogen-doped ZnO thin films fabricated by MOCVD

Interactions between Al₁₂X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity

Interactions between nitrogen, hydrogen, and gallium vacancies inGaAs1−xNxalloys

Kinetics stabilized doping: computational optimization of carbon-doped anatase TiO2 for visible-light driven water splitting

Long-time atomistic dynamics through a new self-adaptive accelerated molecular dynamics method

Manipulating topological phase transition by strain.

Manipulation of Optical Transmittance by Ordered-Oxygen-Vacancy in Epitaxial LaBaCo2O5.5+δ Thin Films

Mapping the 3D surface potential in Bi₂Se₃.

Microscopic origin of thep-type conductivity of the topological crystalline insulator SnTe and the effect of Pb alloying

Morphology and texture evolution of nanostructured CaF2films on amorphous substrates under oblique incidence flux ⬇️

Nanostructured Carbon Allotropes with Weyl-like Loops and Points.

Nanotube wires on commensurate InAs surfaces: binding energies, band alignments, and bipolar doping by the surfaces

New structural picture of the Ge2Sb2Te5 phase-change alloy

New twinning route in face-centered cubic nanocrystalline metals

Novel organometallic fullerene complexes for vehicular hydrogen storage

Open-Shell Singlet Character of Stable Derivatives of Nonacene, Hexacene and Teranthene

Optimizing photoelectrochemical properties ofTiO2by chemical codoping

Origin of high thermal stability of amorphous Ge 1 Cu 2 Te 3 alloy: A significant Cu-bonding reconfiguration modulated by Te lone-pair electrons for crystallization

Phase diagram of graphene nanoribbons and band-gap bifurcation of Dirac fermions under quantum confinement

Photo-oxidation of polyhydroxyl molecules on TiO2 surfaces: from hole scavenging to light-induced self-assembly of TiO2-cyclodextrin wires

Physics of defects and hydrogen in dilute nitrides

Prediction of Ideal Topological Semimetals with Triply Degenerate Points in the NaCu_{3}Te_{2} Family

Quantum oscillation in carrier transport in two-dimensional junctions

Realizing an intrinsic excitonic insulator by decoupling exciton binding energy from the minimum band gap

Realizing chemical codoping in TiO2.

Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene

Revealing the biexciton and trion-exciton complexes in BN encapsulated WSe

Reversible Lithium-Ion Insertion in Molybdenum Oxide Nanoparticles

Self-assembly of linear arrays of semiconductor nanoparticles on carbon single-walled nanotubes

Self-catalyzed hydrogenation and dihydrogen adsorption on titanium carbide nanoparticles

Semi-Dirac semimetal in silicene oxide

Size- and Surface-dependent Stability, Electronic Properties, and Potential as Chemical Sensors: Computational Studies on One-dimensional ZnO Nanostructures

Spontaneous formation of graphene on diamond (111) driven by B-doping induced surface reconstruction