Yunye Liang
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View article: First-principles investigation on structural, electronic, and optical properties of (Cd1-xZnx)3As2
First-principles investigation on structural, electronic, and optical properties of (Cd1-xZnx)3As2 Open
This work focus on the investigation of the structural, electronic properties, and optical properties of the alloy (Cd1-xZnx)3As2 using first-principles. The first-principles, couple with the special quasi-random structure (SQS) method, ar…
View article: Computational Search for Two-Dimensional Photocatalysts
Computational Search for Two-Dimensional Photocatalysts Open
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and heterostr…
View article: First-principles study of a topological phase transition induced by image potential states in MXenes
First-principles study of a topological phase transition induced by image potential states in MXenes Open
MXenes, a family of two-dimensional transition metal carbides and nitrides,\nhave various tunable physical and chemical properties. Their diverse\nprospective applications in electronics and energy storage devices have\ntriggered great int…
View article: Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study
Modulation of Nearly Free Electron States in Hydroxyl-Functionalized MXenes: A First-Principles Study Open
The transition metal carbides (namely MXenes) and their functionalized derivatives exhibit various physical and chemical characteristics and offer many potential applications in electronic devices and sensors. Using density functional theo…
View article: High-Throughput Computational Screening of Two-Dimensional Semiconductors
High-Throughput Computational Screening of Two-Dimensional Semiconductors Open
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000 …
View article: Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators
Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators Open
Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a Dirac-li…
View article: Nearly free electron states in MXenes
Nearly free electron states in MXenes Open
Using a set of first-principles calculations, we studied the electronic\nstructures of two-dimensional transition metal carbides and nitrides, so called\nMXenes, functionalized with F, O, and OH. Our projected band structures and\nelectron…
View article: Large-gap two-dimensional topological insulator in oxygen functionalized MXene
Large-gap two-dimensional topological insulator in oxygen functionalized MXene Open
Two-dimensional (2D) topological insulators (TIs) have been recognized as a new class of quantum state of matter. They are distinguished from normal 2D insulators with their nontrivial band-structure topology identified by the Z2 number as…
View article: OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials
OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials Open
MXenes are a set of two-dimensional transition metal carbides and nitrides\nthat offer many potential applications in energy storage and electronic\ndevices. As an important parameter to design new electronic devices, we\ninvestigate the w…
View article: Topological node-line semimetal in three-dimensional graphene networks
Topological node-line semimetal in three-dimensional graphene networks Open
Graphene, a two dimensional (2D) carbon sheet, acquires many of its amazing\nproperties from the Dirac point nature of its electronic structures with\nnegligible spin-orbit coupling. Extending to 3D space, graphene networks with\nnegative …