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Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…
In recent years systematic experimental studies of the temperature dependence of the resistivity in a variety of dilute, ultra clean two dimensional electron/hole systems have revived the fundamental question of localization or,…
Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT approaches (e.g., hybrid functionals, GW) are prohibitively…
The optical spectra of hydrogen at $\sim$500 GPa were studied theoretically using a combination of \emph{ab initio} methods. Among the four most competitive structures, i.e. C2/c-24, Cmca-12, Cmca-4, and I41/amd, only the atomic phase…
In the hole-doped cuprate superconductors, the superconducting transition temperature $T_c$ exhibits a dome-like feature against the doping rate. By contrast, recent experiments reveal that $T_c$ in the electron-doped systems monotonically…
We have performed the numerical modeling of Ge(111)-(2x1) surface electronic properties in vicinity of P donor impurity atom located near the surface. We have found a notable increase of surface $LDOS$ around surface dopant near the bottom…
Excitations of impurity complexes in semiconductors can not only provide a route to fill the terahertz gap in optical technologies, but can also connect local quantum bits to scale up solid-state quantum-computing devices. However, taking…
Diamond, a wide band-gap semiconductor, can be engineered to exhibit superconductivity when doped heavily with boron. The phenomena has been demonstrated in samples grown by chemical vapour deposition where the boron concentration exceeds…
In this paper we consider the essential electronic excited states in parallel chains of semiconducting polymers that are currently being explored for photovoltaic and light-emitting diode applications. In particular, we focus upon various…
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio…
Single crystal silicon is an excellent system in which to explore dynamic nuclear polarization (DNP), as it exhibits a continuum of properties from metallic to insulating as a function of doping concentration and temperature. At low doping…
2H-NbSe2 is one of the most widely researched transition metal dichalcogenide (TMD) superconductors, which undergoes charge-density wave (CDW) transition at TCDW about 33 K and superconducting transition at Tc of 7.3 K. To explore the…
We study sub-surface arsenic dopants in a hydrogen terminated Si(001) sample at 77 K, using scanning tunnelling microscopy and spectroscopy. We observe a number of different dopant related features that fall into two classes, which we call…
We study the effects of random nonmagnetic impurities on superconducting transition temperature $T_c$ in a Cu-doped Bi$_2$Se$_3$, for which four types of pair potentials have been proposed. Although all the candidates belong to $s$-wave…
The electronic and magnetic properties of a neutral substitutional nickel (Ni$_s^0$) impurity in diamond are studied using density functional theory in the generalized gradient approximation. The spin-one ground state consists of two…
In this work, both thermal and electrical transport properties of diamond$-$cubic Si (Si$-$I) and metastable R8 phase of Si (Si$-$XII) are comparatively studied by using first$-$principles calculations combined with Boltzmann transport…
Under varying growth and device processing conditions, ultrabroadband photoconduction (UBPC) reveals strongly evolving trends in the defect density of states (DoS) for amorphous oxide semiconductor thin-film transistors (TFTs). Spanning the…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
The negatively charged silicon vacancy [V$_\text{Si}(-)$] in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. V$_\text{Si}(-)$ defect possesses $S = 3/2$ spin with long spin coherence time and can be…
The efficient optical second-harmonic generation (SHG) of two-dimensional (2D) crystals, coupled with their atomic thickness that circumvents the phase-match problem, has garnered considerable attention. While various 2D heterostructures…