arXiv subjects

Kah-Wee Ang

Publications and source records attributed to Kah-Wee Ang.

4 recordsLinked to original sources

arXiv2026

High-Throughput Computational Discovery of Inverted Resistive Switching in Two-Dimensional Materials

Atomristors, non-volatile resistive switching devices based on two-dimensional (2D) monolayers, are promising building blocks for energy-efficient memory and neuromorphic computing. However, their design remains restricted to a few materials such as MoS2 and h-BN, limiting functional diversity and design flexibility. Here, a high-throughput computational framework combining density functional theory, machine-learning molecular dynamics, and quantum transport simulations screens about 2,900 exfoliable monolayers for vacancy-mediated resistive switching, identifying 17 thermally stable candidates in two mechanistically distinct classes. In Class 1 monolayers, such as GaS, Au adsorption at the native vacancy introduces conducting states, switching the insulating monolayer from a high- to a low-resistance state (HRS-to-LRS). Class 2 monolayers, comprising ionically bonded metal oxyhalides and nitrohalides such as BiOCl, exhibit previously unreported inverted switching. Vacancy-released electrons delocalize and push the Fermi level into the conduction band, placing the device natively in the LRS; Au adsorption re-localizes these carriers and returns the Fermi level to the gap, driving LRS-to-HRS switching. Quantum transport simulations confirm both mechanisms, while migration-barrier calculations identify the electrode-2D separation as a key parameter governing Au migration and the resistance window. These findings expand the atomristor landscape and establish complementary switching as a design paradigm for multifunctional memory and neuromorphic hardware.

cond-mat.mtrl-sci↗

arXiv2026

Chips in the Flatland : 2D Semiconductors for Future Computing Electronic

As transistor scaling approaches its fundamental physical limits in the Angstrom era, two-dimensional (2D) semiconductors have emerged as the promising channel material candidates for future computing. While the device physics of 2D semiconductors have been rigorously explored, translating these nanodevices into fully functional integrated circuits remains a largely uncharted frontier. This review bridges the gap between material- and device-centric breakthroughs and circuit-level chip design in 2D semiconductors, a valley of death that has so far prevented translation of high-performance individual transistors into functional chips. We track the evolution of 2D semi-conductor field-effect transistors from basic Boolean logic families and standard cells to complex chip architectures, including recent milestones in RISC-V and monolithic CMOS microprocessors. Critically, we highlight the indispensable role of multiscale compact modeling, spanning semiclassical, quantum-hybrid and data-driven approaches, as the necessary link between device physics and the electronic design automation workflows for scalable chip development. By summarizing recent breakthroughs and identifying the bottlenecks in both fab and fabless trajectories of 2D semiconductors, this review shall provide insights that motivates the translation of proof-of-concept 2D transistors into fully functional computing chips, paving a way towards future Angstrom era computing technology empowered by 2D semiconductors.

physics.app-ph↗

arXiv2022

The effects of point defect type, location, and density on the Schottky barrier height of Au/MoS2 hetero-junction: A first-principles study

Using DFT calculations, we investigate the effects of the type, location, and density of point defects in monolayer MoS2 on electronic structures and Schottky barrier heights (SBH) of Au/MoS2 heterojunction. Three types of point defects in monolayer MoS2, that is, S monovacancy, S divacancy and MoS (Mo substitution at S site) antisite defects, are considered. The following findings are revealed: (1) The SBH for the monolayer MoS2 with defects is universally higher than that for its defect-free counterpart. (2) S divacancy and MoS antisite defects increase the SBH to a larger extent than S monovacancy. (3) A defect located in the inner sublayer of MoS2, which is adjacent to Au substrate, increases the SBH to a larger extent than that in the outer sublayer of MoS2. (4) An increase in defect density increases the SBH. These findings indicate a large variation of SBH with the defect type, location, and concentration. We also compare our results with previously experimentally measured SBH for Au/MoS2 contact and postulate possible reasons for the large differences among existing experimental measurements and between experimental measurements and theoretical predictions. The findings and insights revealed here may provide practice guidelines for modulation and optimization of SBH in Au/MoS2 and similar heterojunctions via defect engineering.

cond-mat.mtrl-sci↗

arXiv2020

A potential superhard carbon allotrope: T5-carbon

A novel stable carbon allotrope is predicted by using first-principles calculations. This allotrope is obtained by replacing one of the two atoms in the primitive cell of diamond with a carbon tetrahedron, thus it contains five atoms in one primitive cell, termed T5-carbon. The stabilities of T5-carbon are checked in structural, thermal, vibrational and energy calculations. The calculations on electronic, thermal, and mechanical properties reveal that T5-carbon is a semiconductor with an indirect band gap of 3.18 eV, and has a lattice thermal conductivity of 409 W/mK. More importantly, the Vickers hardness of T5-carbon is 76.5 GPa which is lower than that of diamond but larger than those of T-carbon and cubic boron nitride, confirming the superhard properties of T5-carbon, suggesting its wide applications in mechanical devices.

cond-mat.mtrl-sci↗