Our publications are also available on Google Scholar.

2024

Alkali cation-induced cathodic corrosion in Cu electrocatalysts

Liu et al. Nat. Commun. 15, 5080 (2024).

Reducing the defect formation energy by aliovalent Sn(+IV) and isovalent P(+V) substitution in Li3SbS4 promotes Li+ transport

Helm et al. ACS Appl. Energy Mater. 7, 1735 (2024).

A database of computed Raman spectra of inorganic compounds with accurate hybrid functionals

Li et al. Sci. Data. 11, 105 (2024).

2023

Zirconia-free NaSICON solid electrolyte materials for sodium all-solid-state batteries

Tieu et al. J. Mater. Chem. A 11, 23233 (2023).

Thermal conductivities of lithium-ion-conducting solid electrolyte

Böger et al. ACS Appl. Energy Mater. 6, 10704 (2023).

On the active components in crystalline Li–Nb–O and Li–Ta–O coatings from first principles

Chen et al. Chem. Mater. 35, 5657 (2023).

High-throughput screening of hybrid quaternary halide perovskites for optoelectronics

Yang et al. J. Mater. Chem. A 11, 6465 (2023).

2022

Perovskite superlattices with efficient carrier dynamics

Lei et al. Nature 608, 317 (2022).

Role of electronic passivation in stabilizing the lithium-Lix⁢POy⁢Nz solid-electrolyte interphase

Li et al. PRX Energy 1, 023004 (2022).

H2O and CO2 surface contamination of the lithium garnet Li7La3Zr2O12 solid electrolyte

Li et al. J. Mater. Chem. A 10, 4960 (2022).

2021 and earlier

High-throughput computational design of halide perovskites and beyond for optoelectronics

Li et al. WIREs Comp. Mol. Sci. 11, e1500 (2021).

A fabrication process for flexible single-crystal perovskite devices

Lei et al. Nature 583, 790 (2020).

Stability diagrams, defect tolerance, and absorption coefficients of hybrid halide semiconductors: High-throughput first-principles characterization

Li et al. J. Chem. Phys. 152, 084106 (2020).

Strain engineering and epitaxial stabilization of halide perovskites

Chen et al. Nature 577, 209 (2020).

High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

Li et al. Energy Environ. Sci. 12, 2233 (2019).

First-principles characterization of two-dimensional (CH3(CH2)3NH3)2 (CH3NH3)n−1GenI3n+1 perovskite

Wu et al. J. Mater. Chem. A 6, 24389 (2018).

Enhancing ferroelectric dipole ordering in organic–inorganic hybrid perovskite CH3NH3PbI3: Strain and doping engineering

Li et al. J. Phys. Chem. C 122, 177 (2018).

Size-controlled synthesis of Pd nanosheets for tunable plasmonic properties

Li et al. CrystEngComm 17, 1833 (2015).