相关论文: Motif based high-throughput structure prediction o…
Topological superconductivity is an exotic quantum phenomenon with coupled nontrivial topological order and superconductivity together. A direct idea for producing topological superconductors is to create superconductivity based on the well…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
Twisted moir\'e supercells, which can be approximated as a combination of sliding bilayers and constitute various topologically nontrivial polarization patterns, attract extensive attention recently. However, because of the excessive size…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Hexagonal boron nitride (h-BN) is a prominent member in the growing family of two-dimensional materials with potential applications ranging from being an atomically smooth support for other 2D materials to templating growth of molecular…
Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this…
Monolayer molybdenum trioxide (MoO$_3$) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transport theoretical framework, we predict record low…
Transition metal dichalcogenides (TMDCs), together with other two-dimensional (2D) materials have attracted great interest due to the unique optical and electrical properties of atomically thin layers. In order to fulfill their potential,…
We have developped a novel lift-off process for fabrication of high quality superconducting submicron niobium structures. The process makes use of a thermostable polymer with a high transition temperature T_{g}= 235 C and an excellent…
Transition metal dichalcogenide monolayers are promising candidates for exploring new electronic and optical phenomena and for realizing atomically thin optoelectronic devices. They host tightly bound electron-hole pairs (excitons) that can…
Amorphous thin film superconductors are promising alternatives for the development of superconducting radiation detectors, especially superconducting nanowire single photon detectors (SNSPDs) and superconducting microwire single photon…
In transition metal dichalcogenides (TMDCs), charge carriers have spin, pseudospin, and valley degrees of freedom associated with magnetic moments. The monolayers and bilayers of the TMDCs, in particular, MoS$_2$, lead strong couplings…
Strong band engineering in two-dimensional (2D) materials can be achieved by introducing moir\'e superlattices, leading to the emergence of various novel quantum phases with promising potential for future applications. Presented works to…
Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…
Modeling the atomic structure of amorphous materials has long been a critical challenge in materials science. Recent advances in monolayer amorphous materials enable direct observation of their atomic structures, paving the way for a better…
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
A monolayer of the high-$T_c$ superconductor FeTe$_{1-x}$Se$_x$ has been predicted to realize a topologically non-trivial state with helical edge modes at its boundary, providing a novel intrinsic system to search for topological…