相关论文: Remarkable band gap renormalization via dimensiona…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Two-dimensional (2D) materials have recently been the focus of extensive research. By following a similar trend as graphene, other 2D materials including transition metal dichalcogenides (MX2) and metal mono-chalcogenides (MX) show great…
Doped free carriers can substantially renormalize electronic self-energy and quasiparticle band gaps of two-dimensional (2D) materials. However, it is still challenging to quantitatively calculate this many-electron effect, particularly at…
A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…
There has been a long-standing debate about the mechanism of the unusual superconductivity in alkali-intercalated fulleride superconductors. In this work, using high-resolution angle-resolved photoemission spectroscopy, we systematically…
Recently, a number of new two-dimensional (2D) materials based on puckered phosphorene and arsenene have been predicted with moderate band gaps, good absorption properties and carrier mobilities superior to transition metal dichalcogenides.…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
Renormalization of quasiparticles and excitons in carbon nanotubes (CNTs) near a metallic surface has been studied within a many-body formalism using an embedding approach newly implemented in the GW and Bethe-Salpeter methods. The…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
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…
The electronic structure and the band gap behavior of CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ for $x$=0.25, 0.33, 0.50, 0.67, 0.75, 1.00 were studied using the full-relativistic density-functional-theory calculations. A combination of the…
Using scanning tunneling microscopy and spectroscopy, for a monolayer of transition metal dichalcogenide H-NbS$_2$ grown by molecular beam epitaxy on graphene, we provide unambiguous evidence for a charge density wave (CDW) with a…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…
Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…