Fig. 2: Atomic and electronic structures.
From: Selenium-alloyed tellurium oxide for amorphous p-channel transistors
a, Averaged Te–O (red) and Te–Te (black) RDFs of amorphous Te–TeOx (Te/O atomic ratio 1/1.2) generated in DFT. Light red and grey lines are the Te–O and Te–Te RDFs for all the 50 generated Te–TeOx samples; those for the crystalline TeO2 and Te are shown with dashed lines. b, Atomic structure of amorphous Te–TeOx generated in DFT. c, Projected density of states (DOS) of the O-2p (red) and Te-5p (dark yellow) states in DFT-PBE. The Te-5p host band comes from fourfold coordinated normal Te4+ in TeO2; the Te-5p defect band mainly comes from elemental Te in Te–TeOx. CB, conduction band. d,e, Charge density of the Te-5p defect band (d) and the shallow acceptor state near the Te-5p defect band (e) in amorphous Te–TeOx.
