相关论文: Defects and oxidation resilience in $InSe$
Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristic, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles…
Point defects in the binary group-IV monochalcogenide monolayers of SnS, SnSe, GeS, GeSe are investigated using density-functional-theory calculations. Several stable configurations are found for oxygen defects, however we give evidence…
Atomically thin, two-dimensional (2D) indium selenide (InSe) has attracted considerable attention due to large tunability in the band gap (from 1.4 to 2.6 eV) and high carrier mobility. The intriguingly high dependence of band gap on layer…
Understanding defect effect on carrier dynamics is essential for both fundamental physics and potential applications of transition metal dichalcogenides. Here, the phenomenon of oxygen impurities trapping photo-excited carriers has been…
In recent years there have been reports of anomalous electrical resistivity and the presence of superconductivity in semiconducting InN layers. By a careful correlation of the temperature dependence of resistivity and magnetic…
By using first-principles calculation, the interaction of O2 and H2O molecules with the pristine and the defective InSe monolayers is studied. It is predicted that the single Se and In vacancies exhibit significantly enhanced chemical…
In electron irradiated Ge$_{0.98}$Si$_{0.02}$, In-vacancy and In-interstitial complexes were observed in analogy with defects in pure Ge. Isochronal annealing measurements reveal that the temperature of dissociation of In-defect complexes…
We present a detailed first principles density functional theory study of intrinsic and extrinsic point defects in monolayer (ML) WSe2. Among the intrinsic point defects, Se vacancies (Sevac) have the lowest formation energy (disregarding…
We discuss the mechanism responsible for the observed improvement in the structural properties of In doped GaSe, a layered material of great current interest. Formation energy calculations show that by tuning the Fermi energy, In can…
Due to the excellent electrical transport properties and optoelectronic performance, thin indium selenide (InSe) has recently attracted attention in the field of 2D semiconducting materials. However, the mechanism behind the photocurrent…
Black phosphorus is a monoatomic semiconducting layered material that degrades exothermically in the presence of light and ambient contaminants. Its degradation dynamics remain largely unknown. Even before degradation, local-probe studies…
We analyze Ge-related defects in Ge-doped SiO_2 using first-principles density functional techniques. Ge is incorporated at the level of ~ 1 mol % and above. The growth conditions of Ge:SiO_2 naturally set up oxygen deficiency, with vacancy…
ODS steels based on yttrium oxide have been suggested as potential fusion reactor wall materials due to their observed radiation resistance properties. Presumably this radiation resistance can be related to the interaction of the particle…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
Thermoelectric properties of monolayer indium selenide (InSe) are investigated by using Boltzman transport theory and first-principles calculations as a function of Fermi energy and crystal orientation. We find that the maximum power factor…
InSe is a van der Waals semiconductor in which mechanical flexibility, high electronic mobility, and non-trivial electronic structures converge, making it an attractive platform for both intriguing fundamental studies and promising device…
The diffusion of Li in electrode materials is key factor to charging/discharging rate capacity of Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and…
As the concentration of intrinsic defects becomes sufficiently high in O-deficient ZnO, interactions between defects lead to a significant reduction in their formation energies. We show that the formation of both O-vacancies and…
Two-dimensional Indium Selenide (InSe) has attracted extensive attention recently due to its record-high charge carrier mobility and photoresponsivity in the fields of electronics and optoelectronics. Nevertheless, the mechanical properties…
We have studied intrinsic defect complexes in In$_2$O$_3$ using ab initio random structure searching (AIRSS). Our first-principles density-functional-theory calculations predict the thermodynamic stability of several novel defect…