相关论文: Extraordinary cation-replace-cation antisite defec…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
Tuning the opto-electronic properties through alloying is essential for semiconductor technology. Currently, mostly isovalent and isostructural alloys are used (e.g., group-IV and III-V), but a vast and unexplored space of novel functional…
Layered semimetallic van der Waals materials TiSe2 has attracted a lot of attention because of interplay of a charge density wave (CDW) state and superconductivity. Its sister compound TiS2, being isovalent to TiSe2 and having the same…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
The superconducting diode effect (SDE) is characterized by the nonreciprocity of Cooper-pair motion with respect to current direction. In three-dimensional (3D) materials, SDE results in a critical current that varies with direction, making…
The electronic structure of semiconducting 2D materials such as transition metal dichalcogenides (TMDs) is known to be tunable by its environment, from simple external fields applied with electrical contacts up to complex van der Waals…
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the same time present high hole mobility and are highly…
Crystalline CaF2 is drawing huge attentions due to its great potential of being the gate dielectric of two-dimensional (2D) material MOSFETs. It is deemed to be much superior than boron nitride and traditional SiO2 because of its larger…
The presence of a point defect typically breaks the stoichiometry in a semiconductor. For example, a vacancy on an A-site in an AB compound makes the crystal B-rich. As the stoichiometry changes, so do the chemical potentials. While the…
The van der Waals compound, MnBi$_2$Te$_4$, is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall…
Backward diodes conduct more efficiently in the reverse bias than in the forward bias, providing superior high frequency response, temperature stability, radiation hardness, and 1/f noise performance than a conventional diode conducting in…
La2O2Bi2Pb2S6 is a layered Bi-based oxychalcogenide with a thick four-layer-type conducting layer. Although La2O2Bi2Pb2S6 is a structural analogue of La2O2Bi3AgS6, which is a superconductor, insulating behavior has been observed in…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
Ceria (CeO$_2$) is a material of significant technological importance. A detailed understanding of the material's defect physics and chemistry is key to understanding and optimizing its properties. Here, we report a hybrid…
Unconventional Weyl semimetals have attracted intensive research interest in condensed matter physics and materials science, but they are very rare in two dimensions. In this work, based on symmetry analysis and the first-principles…
Magneto resistance measurements coupled with positron lifetime measurements, to characterize the vacancy type defects, have been carried out on the topological insulator (TI) system Bi2Se3, of varying Se/Bi ratio. Pronounced Shubnikov de…
In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…
Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
The dielectric breakdown at metal-oxide interfaces is a critical electronic device failure mechanism. Electronic tunneling through dielectric layers is a well-accepted explanation for this phenomenon. Theoretical band alignment studies,…