相关论文: Prediction of group IV-V hexagonal binary monolaye…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
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…
Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…
Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
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…
Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y),…
Lateral heterostructures of 2D transition metal dichalcogenide offer a powerful platform to investigate photonic and electronic phenomena at atomically sharp interfaces. However, their controlled engineering, including tuning lateral domain…
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…
Inspired by the observation of mass less Dirac particles associated with low energy excitations of 2-dimensional (2D) honeycomb (HC) lattices of group IV atoms (C, Si, Ge, Sn) near the Dirac points (DPs) and spin-orbit interaction (SOI)…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
Semiconductor heterostructures are the fundamental platform for many important device applications such as lasers, light-emitting diodes, solar cells and high-electron-mobility transistors. Analogous to traditional heterostructures, layered…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
Van der Waals heterostructures have recently garnered interest for application in high-performance photovoltaic materials. Consequently, understanding the basic electronic characteristics of these heterostructures is important for their…
In this work from first-principles simulations we investigate bilayer van der Waals heterostructures (vdWh) of emerging 2-dimensional (2D) optical materials SnS 2 and SnSe 2 with monolayer InSe. With density functional theory (DFT)…
Nanotechnology's impact on semiconductor industry advancement, particularly through the engineering of nanostructures like nanowires, opens new possibilities for material functionality due to the tunable physical properties of…
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…
MA2Z4 monolayers form a new class of hexagonal non-centrosymmetric materials hosting extraordinary spin-valley physics. While only two compounds (MoSi2N4 and WSi2N4) were recently synthesized, theory predicts interesting (opto)electronic…
Epitaxial bilayer silicon oxide is a transferable two-dimensional material predicted to be a wide band gap semiconductor, with potential applications for deep UV optoelectronics, or as a building block of van der Waals heterostructures. The…