Electronic structure and its external electric field modulation of PbPdO2 ultrathin slabs with (002) and (211) preferred orientations

Abstract

The Electronic structure of PbPdO2 with (002) and (211) preferred orientations were investigated using first-principles calculation. The calculated results indicate that, (002) and (211) orientations exhibit different electric field dependence of band-gap and carrier concentration. The small band gap and more sensitive electric field modulation of band gap were found in (002) orientation. Moreover, the electric field modulation of the resistivity up to 3–4 orders of magnitude is also observed in (002) slab, which reveals that origin of colossal electroresistance. Lastly, electric field modulation of band gap is well explained. This work should be significant for repeating the colossal electroresistance.

Optical response of two-dimensional systems: Insights from classical electromagnetism to ab initio calculations

“…2). A similar finding has been reported for surfaces [39,40] and 2D objects [41,42]. Equation (7) would also give similar results.…”

Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs

“…Interestingly, our calculated results were consistent with the reported results [ 23 ]. The band gap of PbPdO 2 slab was slightly larger than that reported in our previous calculated work because of the different full in-plane structure relaxation [ 14 ]. From the density of electronic states in Figure 2 b,d, it is found that DOSs of the pristine and Co-doped PbPdO 2 slabs at minimum of the conduction band and maximum of the valence band were mainly composed of 4d(Pd) and 2p(O) states.…”

“…Based on the measured electronic structures, Pb(Pd 0.9 T 0.1 )O 2 (T = Mn, Co) oxides were found to be the small-gap semiconductors [ 13 ]. In our previous study, it was observed that the external electric field in PbPdO 2 slab with (002)-preferred orientation influences sensitively the band gap and carrier concentration, which explains the extraordinary electrical behaviors [ 14 ].…”

“…In PbPdO 2 -based composites, different preparation and processing methods result unavoidably in different microstructure and strain states, which consequently influences the band gap, carrier concentration, and corresponding electrical properties. Specifically, being similar to the layered MoS 2 , (002) preferred orientation layered PbPdO 2 has a small band gap [ 14 ], and the piezoresistive effect is expected.…”

Giant Resistive Switching and Lattice Modulation at Full Temperature Range in a Sr‐Doped Nickelate Oxide Transistor

“…This process is accompanied by the transformation of the highly reflective metallic phase into the highly transmissive insulating phase due to a significant increase in the band gap. [ 12,27 ] This modulation can also be directly observed by eye (Figure 3f inset), with the words barely visible underneath the pristine NSNO sample (left) and clearly seen under the hydrogenated sample (right). Such strong electrochromic effect can be applied in the smart windows design.…”