SHI Xingqiang
Assistant Professor

Brief Introduction
Using density-function-theory-based methods, we study surfaces, interfaces and low-dimensional systems


Research Interests
Based on state-of-the-art density functional theory in combination with other methods, we study: surfaces, interfaces, molecular electronics and spintronics; 2D materials and their device performance, their applications in catalysis & energy storage; surface growth, molecules self-assembly on surfaces


Professional Experience
◆ Dec 2012 to now, Assistant Professor, Department of Physics, Southern University of Science and Technology
◆ Jun 2012 to Dec 2012, Postdoctoral Fellow, Hong Kong Baptist University
◆ Aug 2007 to Jun 2012, Research Fellow, City University of Hong Kong
◆ Sep 2010 to Dec 2010, Guest Scientist, University of Bremen, Germany


Educational Background
◆ 2007, PhD, Institute of Solid State Physics, Chinese Academy of Sciences
◆ 2002, B. Sc, Department of Physics, Hebei Normal University


Honors & Awards
Research Awards (Youth) of SUSTech, 2016
Recipient of the Shenzhen Peacock-plan Award, 2013


Selected Publications
1)Giant magnetic anisotropy of heavy p-elements on high-symmetry substrates: a new paradigm for supported nanostructures, New J. Phys. 2018, Accepted (arXiv:1612.08679)
2)Electronic, Magnetic, Catalytic, and Electrochemical properties of Two-Dimensional Janus Transition Metal Chalcogenides, J. Mater. Chem. A, 2018, Accepted (DOI: 10.1039/C8TA01202D)
3)Preserving half-metallic surface states in CrO$_2$: Insights into surface reconstruction rules, Phys. Rev. B, Accepted, 2018 (https://journals.aps.org/prb/accepted/5f07bYa9Yae14262d06184e459c3231fdf0d73965)
4)Exploring new two-dimensional monolayers: pentagonal transitional metal borides/carbides (penta-TMB/Cs), J. Mater. Chem. A, 2018, Accepted (DOI: 10.1039/C8TA00635K)
5)Fullerene/layered antiferromagnetic reconstructed spinterface: Subsurface layer dominates molecular orbitals’ spin-split and large induced magnetic moment, J. Chem. Phys. 148, 114704 (2018)
6)Atomistic insights into FeF3 nanosheet: An ultrahigh-rate and long-life cathode material for Li-ion batteries, ACS Appl. Mater. Interfaces 10, 3142 (2018)
7)Class of diatomic ferroelectrics with multifunctional properties: IV-VI compounds in the distorted NiAs-type structure, Phys. Rev. B 96, 245136 (2017)
8)N-functionalized MXenes: Ultrahigh carrier mobility and multifunctional properties, PhysChemChemPhys, 19, 28710 (2017)
9)Electronic, Magnetic and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition Metal Phosphides; Chem. Mater. 29, 8892 (2017)
10)A new insight for Ohmic contacts to MoS2: by tuning MoS2 affinity energies but not metal work-functions; PhysChemChemPhys 19, 26151 (2017)
11)Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus; J. Phys. Chem. C 121, 20931 (2017)
12)Manipulating Magnetism at Organic/Ferromagnetic Interfaces by Molecule-Induced Surface Reconstruction; J. Am. Chem. Soc. 138, 4029 (2016)
13)Lithium Intercalation in Graphene/MoS2 Composites: First-Principles Insights; J. Phys. Chem. C, 119, 25860 (2015)
14)Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization; J. Phys. Chem. C, 119, 22954 (2015)
15)Molecular Precursors-Induced Surface Reconstruction at Graphene/Pt(111) Interfaces; J. Phys. Chem. C, 119, 22526 (2015)
16)Engineering Magnetic Hybridization at Organic−Ferromagnetic Interfaces by C60 Adsorption Induced Fe(001) Surface Reconstruction; J. Phys. Chem. C 119, 10532 (2015)
17)Electron transport enhanced by electrode surface reconstruction: A case study of C60-based molecular junctions; RSC Adv. 4, 44718 (2014)
18)Cooperative modulation of electronic structures of aromatic molecules coupled to multiple metal contacts, Phys. Rev. Lett. 110, 046802(2013)