相关论文: Fundamental Band Gap and Alignment of Two-Dimensio…

Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…

Nitride has been drawing much attention due to its wide range of applications in optoelectronics and remains plenty of room for materials design and discovery. Here, a large set of nitrides have been designed, with their band gap and…

By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…

The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…

Quaternary III-V semiconductors are one of the major promising material classes in optoelectronics. The bandgap and its character, direct or indirect, are the most important fundamental properties determining the performance and…

We present a comprehensive study of the band alignments of two-dimensional (2D) semiconducting materials and highlight the possibilities of forming momentum-matched type I, II and III heterojunctions; an enticing possibility being atomic…

In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…

Machine learning techniques are applied to make prediction models of the G0W0 band-gaps for 156 AX binary compounds using Kohn-Sham band-gaps and other fundamental information of constituent elements and crystal structure as predictors.…

The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…

We verified that the deep learning method named reading periodic table introduced by ref. Deep Learning Model for Finding New Superconductors, which utilizes deep learning to read the periodic table and the laws of the elements, is…

The band gap is an important parameter of semiconductor materials that influences several functional properties, in particular optical properties. However, a fast and reliable first-principles prediction of band gaps remains a challenging…

Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…

Kesterite I$_2$-II-IV-V$_4$ semiconductors are promising solar absorbers for photovoltaics applications. The band gap and it's character, either direct or indirect, are fundamental properties determining photovoltaic-device efficiency. We…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…

Solid-state spin defects in wide-bandgap semiconductors are leading candidates for quantum information processing, but systematic identification of suitable host materials remains limited by the cost of first-principles screening across…

The exploration for novel two-dimensional (2D) materials with diverse electronic characteristics has attracted growing interest in recent years. Using density functional theory (DFT) calculations, we have predicted a new family of 2D…

We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure…