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Na-ion batteries (NIBs) are increasingly looked at as a viable alternative to Li-ion batteries due to the abundance, low cost, and thermal stability of Na-based systems. To improve the practical utilization of NIBs in applications, it is…
The solid electrolyte interphase (SEI) is regarded as the most complex but the least understood constituent in secondary batteries using liquid and solid electrolytes. The nanostructures of SEIs were recently reported to be equally…
MnBi2Te4 is a versatile platform for exploring diverse topological quantum states, yet its potential is hampered by intrinsic antisite defects. While Sb substitution has been employed to tune the Fermi level towards the charge neutral…
Native defects in semiconductors play an important role in their optoelectronic properties. Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its conductivity is believed to be controlled primarily by Ni-vacancy…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
We study a discrete version of a biaxial nematic liquid crystal model with external fields via an approach based on the solution of differential identities for the partition function. In the thermodynamic limit, we derive the free energy of…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
The layered oxychalcogenide semiconductor Bi$_2$O$_2$Se (BOS) hosts a multitude of unusual properties including high electron mobility. Owing to similar crystal symmetry and lattice constants, the perovskite oxide SrTiO$_3$ (STO) has been…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Several materials in the regime of strong spin-orbit interaction such as HgTe, the pyrochlore iridate Pr$_2$Ir$_2$O$_7$, and the half-Heusler compound LaPtBi, as well as various systems related to these three prototype materials, are…
We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…
This paper reports on the physical and temperature-dependent electrical characterizations of the oxide/semiconductor interface in MOS capacitors with a SiO2 layer deposited on 4H-SiC using dichlorosilane and nitrogen-based vapor precursors.…
According to topological quantum chemistry, a class of electronic materials have been called obstructed atomic insulators (OAIs), in which a portion of valence electrons necessarily have their centers located on some empty…
Exploration of novel resistive switching materials attracts attention to replace conventional Si-based transistors and to achieve neuromorphic computing that can surpass the limit of the current Von-Neumann computing for the time of…
Intersecting branes have been the subject of string model building for several years. This work introduces in detail the toroidal and Z_N-orientifolds, where the main discussion employs the picture of intersecting D6-branes. The derivation…
We study the electronic structure, magnetic state, and phase stability of paramagnetic BiNiO$_3$ near a pressure-induced Mott insulator-to-metal transition (MIT) by employing a combination of density functional and dynamical mean-field…
An Al-AlO_x-Al single-electron transistor (SET) acting as the gate of a narrow (~ 100 nm) metal-oxide-semiconductor field-effect transistor (MOSFET) can induce a vertically aligned Si SET at the Si/SiO_2 interface near the MOSFET channel…
Semiconductor $p^+ - p^- - n - p^+ - n^{++}$ structures with large junction and contact areas are treated as 1 \times 2-dimensional active media, in which self-organized pattern formation can be expected. The local bistable behavior of the…
The spinel Li4Ti5O12 (LTO) has emerged as a promising anode material for the next generation of all-solid-state Li-ion batteries (ASSB), primarily due to its characteristic "zero strain" charge/discharge behavior and exceptional cycling…
We find that O-vacancy (Vo) acts as a hole trap and play a role in negative bias illumination stress instability in amorphous In-Ga-Zn-O thin film transistors. Photo-excited holes drifted toward the channel/dielectric interface due to small…