905 citations · 3.7k across the 25 of their papers we have counts for
26 papers
Schottky Barrier Heights of Defect-free Metal/ZnO, CdO, MgO and SrO Interfaces
Jiaqi Chen, Zhaofu Zhang, Yuzheng Guo +1
The Schottky barrier heights (SBHs) of defect-free interfaces of ZnO, CdO, MgO and SrO with various metals and different terminations are investigated by density functional superce…
Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding
Matthias Wuttig, Carl-Friedrich Schoen, Mathias Schumacher +4
Third-generation photovoltaic (PV) materials combine many advantageous properties, including a high optical absorption together with a large charge carrier mobility, facilitated by…
Electronic Structure of Amorphous Copper Iodide: A p-type Transparent Semiconductor
Zhaofu Zhang, Yuzheng Guo, John Robertson
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahed…
Native point defects of semiconducting layered Bi2O2Se
Huanglong Li, Xintong Xu, Yi Zhang +3
Bi2O2Se is an emerging semiconducting, air-stable layered material (Nat. Nanotechnol. 2017, 12, 530; Nano Lett. 2017, 17, 3021), potentially exceeding MoS2 and phosphorene in elect…
Transfer doping of Graphene by Species of Extreme Work Function
Haichang Lu, Yuzheng Guo, John Robertson
Density functional calculations are used to explain the charge transfer doping mechanism by which species physisorptively bonded to graphene can increase its free hole or electron…
Band Structure, Band Offsets, Substitutional Doping, and Schottky Barriers in InSe
Yuzheng Guo, John Robertson
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and…