List of works - Lijun Zhang

A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors

scientific article published on 22 January 2016

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory ⬇️

Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure

Absence of intrinsic spin splitting in one-dimensional quantum wires of tetrahedral semiconductors

scholarly article in Physical Review B, vol. 84 no. 12, September 2011

Anatase (101)-like Structural Model Revealed for Metastable Rutile TiO2(011) Surface.

scientific article published on 23 February 2017

Atomically engineering activation sites onto metallic 1T-MoS2 catalysts for enhanced electrochemical hydrogen evolution

scientific article published on 28 February 2019

Ba-induced phase segregation and band gap reduction in mixed-halide inorganic perovskite solar cells

scientific article published on 15 October 2019

Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

scholarly article by Zhao Ran et al published 22 March 2018 in npj Computational Materials

Bottom-up growth of homogeneous Moiré superlattices in bismuth oxychloride spiral nanosheets

scientific article published on 02 October 2019

CALYPSO structure prediction method and its wide application

CaCl2-type high-pressure phase of magnesium hydride predicted by ab initio phonon calculations

scholarly article by Lijun Zhang et al published 23 April 2007 in Physical Review B

Chlorine-Incorporation-Induced Formation of the Layered Phase for Antimony-Based Lead-Free Perovskite Solar Cells

scientific article published on 23 December 2017

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

scholarly article in Physical Review B, vol. 97 no. 2, January 2018

Comment on “Spectroscopic Signatures of Novel Oxygen-Defect Complexes in Stoichiometrically Controlled CdSe”

scientific article published on 18 May 2009

Computational Design of Mixed-Valence Tin Sulfides as Solar Absorbers

scientific article published on 18 April 2019

Computer-Assisted Inverse Design of Inorganic Electrides

Construction of crystal structure prototype database: methods and applications

scientific article

Correction: Erratum: Materials discovery at high pressures

scholarly article published in Nature reviews. Materials

Cu-In Halide Perovskite Solar Absorbers

scientific article published on 21 April 2017

Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity

scholarly article in Physical Review B, vol. 78 no. 13, October 2008

Density functional study of excess Fe inFe1+xTe: Magnetism and doping

scholarly article in Physical Review B, vol. 79 no. 1, January 2009

Density functional study of the electronic structure and magnetism of LaFeAsO alloyed with Zn

scholarly article in Physical Review B, vol. 80 no. 21, December 2009

Density functional study of the overdoped iron chalcogenideTlFe2Se2withThCr2Si2structure

scholarly article in Physical Review B, vol. 79 no. 9, March 2009

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

scientific article published on 23 January 2017

Design of ternary alkaline-earth metal Sn(ii) oxides with potential good p-type conductivity ⬇️

Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts

scientific article published on 14 December 2018

Dimension Engineering of High-Quality InAs Nanostructures on a Wafer Scale.

scientific article published on 27 February 2019

Discovery and ramifications of incidental Magnéli phase generation and release from industrial coal-burning.

scientific article

Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains

scientific article published on 07 January 2020

Doping Lanthanide into Perovskite Nanocrystals: Highly Improved and Expanded Optical Properties

scientific article published on 28 November 2017

Effect of twin grain boundary on material thermal expansion

scientific article published in 2022

Effects of manganese doping on the structure evolution of small-sized boron clusters

scientific article

Efficient and stable Ruddlesden–Popper perovskite solar cell with tailored interlayer molecular interaction

scientific article published on 13 January 2020

Efficient and stable emission of warm-white light from lead-free halide double perovskites

scientific article published in Nature

Electronic Structure, Magnetism and Spin-Fluctuations in Fe-As Based Superconductors

Electronic correlations in the iron pnictides

Electronic structure and thermoelectric properties of layeredPbSe-WSe2materials

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

Electronic structure and thermoelectric properties:PbBi2Te4and related intergrowth compounds

scholarly article in Physical Review B, vol. 81 no. 24, June 2010

Electronic structure ofBa(Fe,Ru)2As2andSr(Fe,Ir)2As2alloys

scholarly article in Physical Review B, vol. 79 no. 17, May 2009

Electronic structure ofCsFe2Sb2and its alloy with cobalt: A magnetic compound related to the iron superconductors

scholarly article by Lijun Zhang & D. J. Singh published 17 May 2010 in Physical Review B

Electronic structure, localization, and spin-state transition in Cu-substitutedFeSe:Fe1−xCuxSe

scholarly article in Physical Review B, vol. 81 no. 10, March 2010

Electronic structure, magnetism and superconductivity of layered iron compounds

Electronic structures, lattice dynamics, and electron–phonon coupling of simple cubic Ca under pressure

article

Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes

scientific article

Excitons and excitonic fine structures in Si nanowires: Prediction of an electronic state crossover with diameter changes

scholarly article in Physical Review B, vol. 84 no. 7, August 2011

Experimental Identification of Critical Condition for Drastically Enhancing Thermoelectric Power Factor of Two-Dimensional Layered Materials

scientific article published on 30 November 2018

Fast Diffusion of Native Defects and Impurities in Perovskite Solar Cell Material CH3NH3PbI3

article published in 2016

First-principle high-throughput calculations of carrier effective masses of two-dimensional transition metal dichalcogenides

First-principles studies of structural and electronic properties of hexagonalBC5

scholarly article in Physical Review B, vol. 73 no. 21, June 2006

First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation

scholarly article in Physical Review B, vol. 72 no. 1, July 2005

First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling ofYB6

scholarly article in Physical Review B, vol. 76 no. 21, December 2007

First-principles study of the pressure-induced rutile–CaCl2 phase transition in MgF2

article published in 2008

Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CH3NH3PbI3: Implications on Solar Cell Degradation and Choice of Electrode

scientific article published on 27 December 2017

Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities

Genetic design of enhanced valley splitting towards a spin qubit in silicon

scientific article published on January 2013

Genomic design of strong direct-gap optical transition in Si/Ge core/multishell nanowires

scientific article published on 17 January 2012

High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides ⬇️

scholarly article by Yuhao Fu et al published 29 February 2016 in Chemistry of Materials

High-pressure phase transformations in CaH2

High-pressure phase transitions of solid HF, HCl, and HBr: Anab initioevolutionary study

scholarly article in Physical Review B, vol. 82 no. 1, July 2010

Highly Oriented Low-Dimensional Tin Halide Perovskites with Enhanced Stability and Photovoltaic Performance

scientific article published on 24 April 2017

Imaging of the Atomic Structure of All-Inorganic Halide Perovskites

scientific article published on 17 January 2020

InSe: a two-dimensional material with strong interlayer coupling

scientific article published on 01 May 2018

Interlayer coupling in two-dimensional semiconductor materials

Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications

article published in 2018

Intrinsic Transparent Conductors without Doping

scientific article published on 23 October 2015

Intrinsic ultralow lattice thermal conductivity of the unfilled skutteruditeFeSb3 ⬇️

scholarly article in Physical Review B, vol. 94 no. 7, August 2016

Materials discovery at high pressures

Materials discovery via CALYPSO methodology

scientific article published on 29 April 2015

Minimizing buried interfacial defects for efficient inverted perovskite solar cells

scientific article published on 27 April 2023

N2H: a novel polymeric hydronitrogen as a high energy density material

Nanoporous Sulfur-Doped Copper Oxide (Cu2OxS1-x) for Overall Water Splitting

scientific article

New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties

scientific article published on 09 June 2020

New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2

article published in 2017

Pb5 Sb8 S17 quantum dot-sensitized solar cells with an efficiency of 6% under 0.05 sun: Theoretical and experimental studies

Perovskite Solar Absorbers: Materials by Design

Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides

scientific article

Phonon and elastic instabilities in rocksalt alkali hydrides under pressure: First-principles study

scholarly article in Physical Review B, vol. 75 no. 10, March 2007

Phonon instabilities in rocksalt AgCl and AgBr under pressure studied within density functional theory

scholarly article in Physical Review B, vol. 74 no. 5, August 2006

Possible superconductivity in Fe-Sb based materials: Density functional study of LiFeSb

scholarly article in Physical Review B, vol. 78 no. 17, November 2008

Pressure-induced emission of cesium lead halide perovskite nanocrystals

scientific article published in Nature Communications

Pressure-induced enhancement of electron-phonon coupling in superconductingCaC6from first principles

scholarly article in Physical Review B, vol. 74 no. 18, November 2006

Proton-transfer-induced 3D/2D hybrid perovskites suppress ion migration and reduce luminance overshoot

scientific article published on 06 July 2020

Pseudohalide-Induced Recrystallization Engineering for CH3 NH3 PbI3 Film and Its Application in Highly Efficient Inverted Planar Heterojunction Perovskite Solar Cells

Publisher Correction: Atomically engineering activation sites onto metallic 1T-MoS2 catalysts for enhanced electrochemical hydrogen evolution

scientific article published on 03 June 2020

Publisher’s Note: Computer-Assisted Inverse Design of Inorganic Electrides [Phys. Rev. X 7 , 011017 (2017)]

Rational Design of Halide Double Perovskites for Optoelectronic Applications

Reinterpretation of the Expected Electronic Density of States of Semiconductor Nanowires

scientific article published on 05 December 2014

Robust Stability of Efficient Lead-Free Formamidinium Tin Iodide Perovskite Solar Cells Realized by Structural Regulation

scientific article published on 03 December 2018

Rod-shaped thiocyanate-induced abnormal band gap broadening in SCN− doped CsPbBr3 perovskite nanocrystals

Sn(II)-Containing Phosphates as Optoelectronic Materials ⬇️

Sn2Se3: A conducting crystalline mixed valent phase change memory compound

Stability, electronic structures and thermoelectric properties of binary Zn–Sb materials

article published in 2016

Stabilization of fullerene-like boron cages by transition metal encapsulation

scientific article published on 01 June 2015

Stable Yellow Light-Emitting Devices Based on Ternary Copper Halides with Broadband Emissive Self-Trapped Excitons

scientific article published on 17 March 2020

Stable and luminescent halide perovskite fabricated in water

scientific article published on 19 June 2020

Stacking Effects on Electron-Phonon Coupling in Layered Hybrid Perovskites via Microstrain Manipulation

scientific article published on 15 April 2020

Strain engineering in perovskite solar cells and its impacts on carrier dynamics

scientific article published on 18 February 2019

Tellurium Hydrides at High Pressures: High-Temperature Superconductors

scientific article published on 4 February 2016

The Birth of a Type-II Nanostructure: Carrier Localization and Optical Properties of Isoelectronically Doped CdSe:Te Nanocrystals

scientific article published on 04 September 2012

The influence of defects on the transport properties of AgSbPb18Te20prepared at high pressure and high temperature

Thermodynamically stabilized β-CsPbI3–based perovskite solar cells with efficiencies >18%

scientific article

Trifluoroacetate induced small-grained CsPbBr perovskite films result in efficient and stable light-emitting devices

scientific article published in Nature Communications

Tuning optical properties of transparent conducting barium stannate by dimensional reduction ⬇️

Two-Dimensional PC6 with Direct Band Gap and Anisotropic Carrier Mobility

scientific article published on 16 January 2019

Ultrahigh-Performance Optoelectronics Demonstrated in Ultrathin Perovskite-Based Vertical Semiconductor Heterostructures

scientific article published on 24 June 2019

Ultrasensitive detection of miRNA with an antimonene-based surface plasmon resonance sensor

scientific article published in Nature Communications

Vibrational signatures of OTe and OTe–VCd in CdTe: A first-principles study

article

Wide InP Nanowires with Wurtzite/Zincblende Superlattice Segments Are Type-II whereas Narrower Nanowires Become Type-I: An Atomistic Pseudopotential Calculation

scientific article published on 13 October 2010

Zintl-phase compounds withSnSb4tetrahedral anions: Electronic structure and thermoelectric properties

scholarly article in Physical Review B, vol. 81 no. 7, February 2010

Zn-Alloyed CsPbI3 Nanocrystals for Highly Efficient Perovskite Light-Emitting Devices

scientific article published on 11 February 2019

List of works by Lijun Zhang

A Unified Understanding of the Thickness-Dependent Bandgap Transition in Hexagonal Two-Dimensional Semiconductors

ATLAS: A real-space finite-difference implementation of orbital-free density functional theory ⬇️

Ab initio prediction of superconductivity in molecular metallic hydrogen under high pressure

Absence of intrinsic spin splitting in one-dimensional quantum wires of tetrahedral semiconductors

Anatase (101)-like Structural Model Revealed for Metastable Rutile TiO2(011) Surface.

Atomically engineering activation sites onto metallic 1T-MoS2 catalysts for enhanced electrochemical hydrogen evolution

Ba-induced phase segregation and band gap reduction in mixed-halide inorganic perovskite solar cells

Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

Bottom-up growth of homogeneous Moiré superlattices in bismuth oxychloride spiral nanosheets

CALYPSO structure prediction method and its wide application

CaCl2-type high-pressure phase of magnesium hydride predicted by ab initio phonon calculations

Chlorine-Incorporation-Induced Formation of the Layered Phase for Antimony-Based Lead-Free Perovskite Solar Cells

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

Comment on “Spectroscopic Signatures of Novel Oxygen-Defect Complexes in Stoichiometrically Controlled CdSe”

Computational Design of Mixed-Valence Tin Sulfides as Solar Absorbers

Computer-Assisted Inverse Design of Inorganic Electrides

Construction of crystal structure prototype database: methods and applications

Correction: Erratum: Materials discovery at high pressures

Cu-In Halide Perovskite Solar Absorbers

Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity

Density functional study of excess Fe inFe1+xTe: Magnetism and doping

Density functional study of the electronic structure and magnetism of LaFeAsO alloyed with Zn

Density functional study of the overdoped iron chalcogenideTlFe2Se2withThCr2Si2structure

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

Design of ternary alkaline-earth metal Sn(ii) oxides with potential good p-type conductivity ⬇️

Dielectric Behavior as a Screen in Rational Searches for Electronic Materials: Metal Pnictide Sulfosalts

Dimension Engineering of High-Quality InAs Nanostructures on a Wafer Scale.

Discovery and ramifications of incidental Magnéli phase generation and release from industrial coal-burning.

Diverse electronic properties of 2D layered Se-containing materials composed of quasi-1D atomic chains

Doping Lanthanide into Perovskite Nanocrystals: Highly Improved and Expanded Optical Properties

Effect of twin grain boundary on material thermal expansion

Effects of manganese doping on the structure evolution of small-sized boron clusters

Efficient and stable Ruddlesden–Popper perovskite solar cell with tailored interlayer molecular interaction

Efficient and stable emission of warm-white light from lead-free halide double perovskites

Electronic Structure, Magnetism and Spin-Fluctuations in Fe-As Based Superconductors

Electronic correlations in the iron pnictides

Electronic structure and thermoelectric properties of layeredPbSe-WSe2materials

Electronic structure and thermoelectric properties:PbBi2Te4and related intergrowth compounds

Electronic structure ofBa(Fe,Ru)2As2andSr(Fe,Ir)2As2alloys

Electronic structure ofCsFe2Sb2and its alloy with cobalt: A magnetic compound related to the iron superconductors

Electronic structure, localization, and spin-state transition in Cu-substitutedFeSe:Fe1−xCuxSe

Electronic structure, magnetism and superconductivity of layered iron compounds

Electronic structures, lattice dynamics, and electron–phonon coupling of simple cubic Ca under pressure

Evolution of electronic structure as a function of layer thickness in group-VIB transition metal dichalcogenides: emergence of localization prototypes

Excitons and excitonic fine structures in Si nanowires: Prediction of an electronic state crossover with diameter changes

Experimental Identification of Critical Condition for Drastically Enhancing Thermoelectric Power Factor of Two-Dimensional Layered Materials

Fast Diffusion of Native Defects and Impurities in Perovskite Solar Cell Material CH3NH3PbI3

First-principle high-throughput calculations of carrier effective masses of two-dimensional transition metal dichalcogenides

First-principles studies of structural and electronic properties of hexagonalBC5

First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation

First-principles study of the lattice dynamics, thermodynamic properties and electron-phonon coupling ofYB6

First-principles study of the pressure-induced rutile–CaCl2 phase transition in MgF2

Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CH3NH3PbI3: Implications on Solar Cell Degradation and Choice of Electrode

Functionality-Directed Screening of Pb-Free Hybrid Organic–Inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities

Genetic design of enhanced valley splitting towards a spin qubit in silicon

Genomic design of strong direct-gap optical transition in Si/Ge core/multishell nanowires

High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides ⬇️

High-pressure phase transformations in CaH2

High-pressure phase transitions of solid HF, HCl, and HBr: Anab initioevolutionary study

Highly Oriented Low-Dimensional Tin Halide Perovskites with Enhanced Stability and Photovoltaic Performance

Imaging of the Atomic Structure of All-Inorganic Halide Perovskites

InSe: a two-dimensional material with strong interlayer coupling

Interlayer coupling in two-dimensional semiconductor materials

Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications

Intrinsic Transparent Conductors without Doping

Intrinsic ultralow lattice thermal conductivity of the unfilled skutteruditeFeSb3 ⬇️

Materials discovery at high pressures

Materials discovery via CALYPSO methodology

Minimizing buried interfacial defects for efficient inverted perovskite solar cells

N2H: a novel polymeric hydronitrogen as a high energy density material

Nanoporous Sulfur-Doped Copper Oxide (Cu2OxS1-x) for Overall Water Splitting

New Polymorphs of 2D Indium Selenide with Enhanced Electronic Properties

New stable ternary alkaline-earth metal Pb(II) oxides: Ca/Sr/BaPb2O3 and BaPbO2

Pb5 Sb8 S17 quantum dot-sensitized solar cells with an efficiency of 6% under 0.05 sun: Theoretical and experimental studies

Perovskite Solar Absorbers: Materials by Design

Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides

Phonon and elastic instabilities in rocksalt alkali hydrides under pressure: First-principles study

Phonon instabilities in rocksalt AgCl and AgBr under pressure studied within density functional theory

Possible superconductivity in Fe-Sb based materials: Density functional study of LiFeSb