An insight into the dopant selection for CeO2-based resistive-switching memory system: a DFT and experimental study

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

“…After confirmation of charge filaments formation behavior of ATiO 3 , Cu was doped substitutionally in place of Ti along with single oxygen vacancy. The geometry optimizations, formation energy, electronic density of states, iso‐surface charge density, and integrated charge density function have been determined using Perdew, Burke, and Ernzerhof (PBE) functionals under generalized gradient estimation/approximation (GGA) involving Hubbard U variable (GGA + U), 33‐35 for including Coulombic attraction within exchange and nonlocal exchange relationship parameters to obtain accurate outcomes 8,36,37 . These U parameters will act on delocalized electrons present in d ‐orbital (atoms) of Ti and Cu.…”

“…These U parameters will act on delocalized electrons present in d ‐orbital (atoms) of Ti and Cu. The correction made by these parameters make the bandgap results more accurate as compared to conventional DFT results obtained without using U parameters 8,38 . Hubbard U values for Cu and Ti were chosen as 5.0 and 8.0 eV, respectively.…”

“…Nowadays, resistive random‐access memory (RRAM) based on memristive effect is considered as a promising candidate to accomplish the requirement of next‐generation nonvolatile memory (NVM) 5,6 . A significant increasing factor of RRAM is its simple structure of RRAM exhibiting better RS behavior because of long retention, low power consumption, small size, and high‐density integration 6‐10 . Inherently low voltage (<2 V) 11 and power consumption of RRAM leverage them in the industry of energy saving devices 2,12‐14 .…”

A Systematic Study to Improve the Performance of SrCoO3 as anAnion-Intercalation-Type Electrode for Supercapacitors Through Interface, Oxygen Vacancies, and Doping

“…( 8) was used to calculate the formation energy of the complex, and the results are displayed in Table VI. It has been well-documented by Hussain et al 41 and others that a lower formation energy is an indicator of stability of a structure.…”

Theoretical Description of the Physical/chemical Contributions Determining the Stability of Transition-Metal Doped Phosphorene Nanosheets

“…In the case of the TM adatom doping, the TM atoms are outwards from the phosphorene surface, where the dopant elevation decreases monotonically with respect to the dopant covalent radius [19]. Regarding the stability, the substitutionally doped phosphorene has higher binding energies (up to 8.3 eV) than the adatom doped phosphorene(up to 4.6 eV) [11][12][13][14][15][16][17][18][19][20][21][22][23][24][25], but both doping schemes are expected to be stabilized by chemical bonds (excepting Zn) as a result of the hybridization between d orbitals of TM dopants and 3p orbitals of phosphorene [14,16,19,22]. The wide range of binding stability reached by TM dopants in phosphorene has been explained due to the filling of the d orbitals through the TM series, causing several changes in the properties of phosphorene such as bandgap decreasing due to midgap states, electron charge-transfer from TM to the phosphorene nanosheet due to electronegativity differences, and induced magnetic moments by spin-polarized dopants [11, 12, 14-16, 19, 20, 22, 23].…”