Introducing novel electronic and magnetic properties in C 3 N nanosheets by defect engineering and atom substitution

Applied Surface Science

Faraji

Fadlallah

et al. 2021

Section: Introductionmentioning

confidence: 99%

Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping

Applied Surface Science

Faraji

Fadlallah

et al. 2021

“…Several approaches have been considered to change the electronic structure of 2DM, such as substitutional doping, defect engineering, application of an electric field or strain, surface functionalization by adatoms, and altering the edge states. [ 37–78 ]…”

Section: Introductionmentioning

confidence: 99%

Oxygen Vacancies in the Single Layer of Ti₂CO₂ MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities

Physica Status Solidi (b)

Nguyen

Stampfl

et al. 2020

Self Cite

Herein, using first‐principles calculations the structural and electronic properties of the Ti2CO2 MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti2CO2 monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half‐metals. Moreover, the semiconducting characteristic of O‐vacancy Ti2CO2 can be adjusted via electric fields, strain, and F‐atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O‐vacancy Ti2CO2 into a magnetic one or into a half‐metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F‐atom substitution. The results provide a useful guide for practical applications of O‐vacancy Ti2CO2 monolayers in nanoelectronic and spinstronic nanodevices.

“…Such understanding would also help in creating ideas to control defects and in this way to prepare 2DMs with novel properties. Point defects, including vacancy, impurity, adsorption, and substitution of atoms and different methods such as strain engineering and applying an electric field can tailor the electronic properties of 2DMs, can be used for a wide range of applications.…”

Section: Introductionmentioning

confidence: 99%

The Electronic, Optical, and Thermoelectric Properties of Monolayer PbTe and the Tunability of the Electronic Structure by External Fields and Defects

Physica Status Solidi (b)

Stampfl

Peeters

2020

Self Cite

First‐principles calculations, within the framework of density functional theory, are used to investigate the structural, electronic, optical, and thermoelectric properties of monolayer PbTe. The effect of layer thickness, electric field, strain, and vacancy defects on the electronic and magnetic properties is systematically studied. The results show that the bandgap decreases as the layer thickness increases from monolayer to bulk. With application of an electric field on bilayer PbTe, the bandgap decreases from 70 meV (0.2 V Å−1) to 50 meV (1 V Å−1) when including spin–orbit coupling (SOC). Application of uniaxial strain induces a direct‐to‐indirect bandgap transition for strain greater than +6%. In addition, the bandgap decreases under compressive biaxial strain (with SOC). The effect of vacancy defects on the electronic properties of PbTe is also investigated. Such vacancy defects turn PbTe into a ferromagnetic metal (single vacancy Pb) with a magnetic moment of 1.3 μB, and into an indirect semiconductor with bandgap of 1.2 eV (single Te vacancy) and 1.5 eV (double Pb + Te vacancy). In addition, with change of the Te vacancy concentration, a bandgap of 0.38 eV (5.55%), 0.43 eV (8.33%), and 0.46 eV (11.11%) is predicted.