arXiv subjects

Ming Xue

Publications and source records attributed to Ming Xue.

24 records · Page 2Linked to original sources

arXiv2020

Vacancies and dopants in two-dimensional tin monoxide: An ab initio study

Layered tin monoxide (SnO) offers an exciting two-dimensional (2D) semiconducting system with great technological potential for next-generation electronics and photocatalytic applications. Using a combination of first-principles simulations and strain field analysis, this study investigates the structural dynamics of oxygen (O) vacancies in monolayer SnO and their functionalization by complementary lightweight dopants, namely C, Si, N, P, S, F, Cl, H and H$_{2}$. Our results show that O vacancies are the dominant native defect under Sn-rich growth conditions with active diffusion characteristics that are comparable to that of graphene vacancies. Depending on the choice of substitutional species and its concentration within the material, significant opportunities are revealed in the doped-SnO system for facilitating $n$/$p$-type tendencies, work function reduction, and metallization of the monolayer. N and F dopants are found to demonstrate superior mechanical compatibility with the host lattice, with F being especially likely to take part in substitution and lead to degenerately doped phases with high open-air stability. The findings reported here suggest that post-growth filling of O vacancies in Sn-rich conditions presents a viable channel for doping 2D tin monoxide, opening up new avenues in harnessing defect-engineered SnO nanostructures for emergent technologies.

cond-mat.mtrl-sci↗

arXiv2019

Metastable Interlayer Frenkel Pair Defects by Dipole-like Strain Fields for Dimensional Distortion in Black Phosphorus

The low formation energy of atomic vacancies in black phosphorus allows it to serve as an ideal prototypical system for exploring the dynamics of interlayer interstitial-vacancy (I-V) pairs (i.e. Frenkel defects) which account for Wigner energy release. Based on a few-layer model of black phosphorus, we conduct discrete geometry analysis and investigate the structural dynamics of intimate interlayer Frenkel pairs from first-principles calculations. We reveal a highly metastable I-V pair state driven by anisotropic dipole-like strain fields which can build strong connections between neighbouring layers. In the 2D limit (monolayer), the intimate I-V pair exhibits a relatively low formation energy of 1.54 eV and is energetically favoured over its isolated constituents by up to 1.68 eV. The barrier for annihilation of the Frenkel pair is 1.46 eV in the bilayer, which is remarkably higher than that of similar defects in graphite. The findings reported in this work suggest that there exist rich bridging pathways in black phosphorus, leading to stable dimensional reduction and structural condensation on exposure to moderate electron excitation or thermal annealing. This study paves the way for creating novel dimensional-hybrid polymorphs of phosphorus via the introduction of such metastable interlayer I-V pair defects.

cond-mat.mtrl-sci↗

arXiv2019

Strain-driven superplasticity and modulation of electronic properties of ultrathin tin (II) oxide: A first-principles study

2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the mechanical properties of ultrathin SnO, as well as the electronic implications of tensile strain ($ε$) under both uniaxial and biaxial conditions. Bulk-to-monolayer transition is found to significantly lower the Young's and shear moduli of SnO, highlighting the importance of interlayer Sn-Sn bonds in preserving structural integrity. Unprecedentedly, few-layer SnO exhibits superplasticity under uniaxial deformation conditions, with a critical strain to failure of up to 74% in the monolayer. Such superplastic behavior is ascribed to the formation of a tri-coordinated intermediate (referred to here as h-SnO) beyond $ε$ = 14%, which resembles a partially-recovered orthorhombic phase with relatively large work function and wide indirect band gap. The broad structural range of tin (II) oxide under strongly anisotropic mechanical loading suggests intriguing possibilities for realizing novel hybrid nanostructures of SnO through strain engineering. The findings reported in this study reveal fundamental insights into the mechanical behavior and strain-driven electronic properties of tin (II) oxide, opening up exciting avenues for the development of SnO-based nanoelectronic devices with new, non-conventional functionalities.

cond-mat.mtrl-sci↗

arXiv2019

Manipulation of Spin Dynamics by Deep Reinforcement Learning Agent

We implement the reinforcement learning agent for a spin-1 atomic system to prepare spin squeezed state from given initial state. Proximal policy gradient (PPO) algorithm is used to deal with continuous external control field and final optimized protocol is given by a stochastic policy. In both mean-field system and two-body quantum system, RL agent finds the optimal policies. In many-body quantum system, it also gives polices that outperform purely greedy policy and optimized adiabatic passage. These polices given by RL agent have good physical interpretability in phase space and may help us to understand quantum dynamics. In fact, RL could be highly versatile in quantum optimal control problems.

quant-ph↗

arXiv2018

Strain Engineering of Antimonene by a First-principles Study: Mechanical and Electronic Properties

In this work, we investigate the mechanical and electronic properties of monolayer antimonene in its most stable beta-phase using first-principles calculations. The upper region of its valence band is found to solely consist of lone pair p-orbital states, which are by nature more delocalized than the d-orbital states in transition metal dichalcogenides, implying superior transport performance of antimonene. The Young's and shear moduli of beta-antimonene are observed to be ~25% higher than those of bulk antimony, while the hexagonal lattice constant of the monolayer reduces significantly (~5%) from that in bulk, indicative of strong inter-layer coupling. The ideal tensile test of beta-antimonene under applied uniaxial strain highlights ideal strengths of 6 GPa and 8 GPa, corresponding to critical strains of 15% and 17% in the zigzag and armchair directions, respectively. During the deformation process, the structural integrity of the material is shown to be better preserved, albeit moderately, in the armchair direction. Interestingly, the application of uniaxial strain in the zigzag and armchair directions unveil direction-dependent trends in the electronic band structure. We find that the nature of the band gap remains insensitive to strain in the zigzag direction, while strain in the armchair direction activates an indirect-direct band gap transition at a critical strain of 4%, owing to a band switching mechanism. The curvature of the conduction band minimum increases during the transition, which suggests a lighter effective mass of electrons in the direct-gap configuration than in the free-standing state of equilibrium. The work function of free-standing beta-antimonene is 4.59 eV and it attains a maximum value of 5.07 eV under an applied biaxial strain of 4%.

cond-mat.mtrl-sci↗

arXiv2018

Universal driven critical dynamics across a quantum phase transition in ferromagnetic spinor atomic Bose-Einstein condensates

We study the equilibrium and dynamical properties of a ferromagnetic spinor atomic Bose-Einstein condensate. In the vicinity of the critical point for a continuous quantum phase transition, universal behaviors are observed both in the equilibrium state and in the dynamics when the quadratic Zeeman shift is swept linearly. Three distinct dynamical regions are identified for different sweeping time scales ($τ$), when compared to the time scale $τ_{\rm KZ}\sim N^{(1+νz)/νd}$ decided by external driving in a system with finite size $N$ ($ν,z$ are critical exponents and $d$ the dimensionality). They are manifested by the excitation probability $\mathcal{P}$ and the excess heat density $\mathcal{Q}$. The adiabatic region of $\,\mathcal{P}\sim\mathcal{Q}\simτ^{-2}\,$ follows from the adiabatic perturbation theory when $τ>τ_{\rm KZ}$, while the non-adiabatic universal region of $\,\mathcal{P}\sim\mathcal{Q}\simτ^{-1}\,$ in the thermodynamic limit is described by the Kibble-Zurek mechanism when $τ_{\rm KZ}>τ>$ the time scale given by initial gap. The Kibble-Zurek scaling hypothesis is augmented with finite-size scaling in the latter region and several experimentally falsifiable features for the finite system we consider are predicted. The region of the fastest sweeping is found to be non-universal and far-from-equilibrium with $\mathcal{P}$ and $\mathcal{Q}$ essentially being constants independent of $τ$.

cond-mat.quant-gas↗