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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…
Single neutral substitutional 3d-transition metal in GeTe and GeSb2Te4 by the screened exchange functional
Huanglong Li, Luping Shi
Fe doped GST has shown experimentally the ability to alter its magnetic properties by phase change. In this work, we use screened exchange hybrid functional to study the single neu…
The role of single oxygen or metal induced defect and correlated multiple defects in the formation of conducting filaments
Ziyang Zhang, Huanglong Li, Luping Shi
We study the dependence of the formation energies of oxygen and metal induced defects in Ta2O5, TaO2, TaO, TiO2 and Ti4O7 on the chemical potential of electron and atomic constitut…
The electronic structures of TiO2/Ti4O7, Ta2O5/TaO2 interfaces and the interfacial effects of dopants
Huanglong Li, Ziyang Zhang, Luping Shi
We study the electronic structures of TiO2/Ti4O7 and Ta2O5/TaO2 interfaces using the screened exchange (sX-LDA) functional. Both of these bilayer structures are useful infrastructu…