相关论文: Prediction and Characterization of Two-Dimensional…
Computationally guided high-throughput synthesis is used to explore the Zn-V-N phase space, resulting in the synthesis of a novel ternary nitride Zn$_2$VN$_3$. Following a combinatorial PVD screening, we isolate the phase and synthesize…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
Binary III-N nitride semiconductors with wurtzite crystal structure such as GaN and AlN have been long used in many practical applications ranging from optoelectronic to telecommunication. The structurally related ZnGeN2 or ZnSnN2 derived…
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…
The ternary nitride CaZn2N2, composed only of earth-abundant elements, is a novel semiconductor with a band gap of 1.8 eV. First-principles calculations predict that continuous Mg substitution at the Zn site will change the optical band gap…
A serial of two dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M=Ti, Zr; X=S, Se, Te) are investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two dimensional…
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…
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…
Today, 2D semiconductor materials have been extended into the nitrogen group: phosphorene, arsenene, antimonene and even nitrogene. Motivated by them, based upon first-principles density functional calculations, we propose a new…
ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study,…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…
Vivianite (Fe$_3$(PO$_4$)$_2$8H$_2$O) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theoretical investigation of its two-dimensional (2D)…
We report the synthesis and characterization of a Si-based ternary semiconductor Mg$_3$Si$_2$Te$_6$, which exhibits a quasi-two-dimensional structure, where the trigonal Mg$_2$Si$_2$Te$_6$ layers are separated by Mg ions.…
A new two-dimensional (2D) layered material, namely, titanium trisulfide (TiS$_3$) monolayer sheet, is predicted to possess desired electronic properties for nanoelectronic applications. On basis of the first-principles calculations within…
Two-dimensional (2D) metal halides have received more attention because of their electronic and optoelectronic properties. Recently, researchers are interested to investigate the thermoelectric properties of metal halide monolayers because…
We propose a two-dimensional crystal which possesses low indirect band gaps of 0.55 eV (monolayer) and 0.43 eV (bilayer) and high carrier mobilities similar to those of phosphorene: GeP3. GeP3 has a stable three-dimensional layered bulk…
We propose a novel excellent two-dimensional photocatalyst SnN3 monolayer using first-principles calculations. The stability of SnN3 monolayer have been examined via formation energy, phonon spectrum and ab initio molecular dynamics…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…
Zinc oxynitride (ZnO$_x$N$_y$) has recently emerged as a highly promising band gap-tunable semiconductor material for optoelectronic applications. In this study, a novel DC reactive sputtering protocol was developed to fabricate…
Two-dimensional (2D) polyaniline sheet has been recently synthesized and showed that it is a semiconductor with indirect band gap. In this research, we examine electrical and mechanical properties of a fully hydrogenated 2D polyaniline…