124 citations · 496 across the 13 of their papers we have counts for
13 papers
An efficient model algorithm for two-dimensional field-effect transistors
Zhao-Yi Yan, Zhan Hou, Fan Wu +9
Two-dimensional materials-based field-effect transistors (2DM-FETs) exhibit both ambipolar and unipolar transport types. To physically and compactly cover both cases, we put forwar…
Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
Hanli Cui, Shengxin Yang, Jun-Hui Yuan +5
The Kohn-Sham gaps of density functional theory (DFT) obtained in terms of local density approximation (LDA) or generalized gradient approximation (GGA) cannot be directly linked t…
: A narrow gap 2D semiconductor with vacancy-induced semiconductor-metal transition
Ping Tang, Jun-Hui Yuan, Ya-Qian Song +3
Searching for novel two-dimensional (2D) materials is highly desired in the field of nanoelectronics. We here propose a new 2D crystal barium tri-arsenide () with…
Ab initio simulation of : A high symmetry ground state phase with application to interface calculation
Jun-Hui Yuan, Kan-Hao Xue, Qi Chen +2
We suggest a tetragonal phase (-phase) as the ground state of at zero temperature, which is a high symmetry version of the triclinic -phase $\ma…
Planar penta-transition metal phosphide and arsenide as narrow-bandgap semiconductors from first principle calculations
Jun-Hui Yuan, Biao Zhang, Ya-Qian Song +3
Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials. Herein, u…
Two dimensional silicon chalcogenides with high carrier mobility for photocatalytic water splitting
Yun-Lai Zhu, Jun-Hui Yuan, Ya-Qian Song +5
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work…
: An unexplored direct band gap 2D semiconductor with ultra-high carrier mobility
Jun-Hui Yuan, Alessandro Cresti, Kan-Hao Xue +7
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 monolaye…
KTlO: A metal shrouded 2D semiconductor with high carrier mobility and tunable magnetism
Ya-Qian Song, Jun-Hui Yuan, Li-Heng Li +4
Two-dimensional (2D) materials with high carrier mobility and tunable magnetism are in high demand for nanoelectronics and spintronic applications. Herein, we predict a novel two-d…
Improved self-energy correction method for accurate and efficient band structure calculation
Kan-Hao Xue, Jun-Hui Yuan, Leonardo R. C. Fonseca +1
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard…
Explaining the apparent arbitrariness of the LDA-1/2 self-energy correction method applied to purely covalent systems
Kan-Hao Xue, Leonardo R. C. Fonseca, Xiang-Shui Miao
The LDA-1/2 method expands Slater's half occupation technique to infinite solid state materials by introducing a self-energy potential centered at the anions to cancel the energy a…
Pressure induced novel compounds in the Hf-O system from first-principles calculations
Jin Zhang, Artem R. Oganov, Xinfeng Li +3
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO a…
Prediction of semi-metallic tetragonal Hf2O3 and Zr2O3 from first-principles
Kan-Hao Xue, Philippe Blaise, Leonardo R. C. Fonseca +1
A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, s…
A Local Mott Transition in NiO Resistance Random Access Memory
Kan-Hao Xue, Carlos A. Paz de Araujo, Jolanta Celinska +1
The physics of the Mott transition in the anodic region of NiO Resistance Random Access Memory (RRAM) is discussed from the Hubbard model. The Hubbard approximation is examined in…