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When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
Renewed focus on the P-Si system due to its potential application in quantum computing and self-directed growth of molecular wires, has led us to study structural changes induced by P upon placement on Si(001)-$p(2\times 1)$. Using…
Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate…
In this paper, we demonstrate by simulation the feasibility of electrostatically doped and therefore reconfigurable planar field-effect-transistor (FET) structure which is based on our already fabricated and published Si-nanowire (SiNW)…
We report a first principles systematic study of atomic, electronic, and magnetic properties of hydrogen saturated silicon nanowires (H-SiNW) which are doped by transition metal (TM) atoms placed at various interstitial sites. Our results…
Tetrahedrite (copper antimony sulfosalt) is promising p-type themoeletric material due to very low intrinsic thermal conductivity and moderately-high power factor, with one of the limitations being lack of n-type variant to create…
Silicene has been synthesized recently, with experimental evidence showing possible superconductivity in the doped case. The noncoplanar low-buckled structure of this material inspires us to study the pairing symmetry of the doped system…
Adsorption of one-third monolayer of Sn on an atomically-clean Si(111) substrate produces a two-dimensional triangular adatom lattice with one unpaired electron per site. This dilute adatom reconstruction is an antiferromagnetic Mott…
Three-dimensional topological insulators (3D-TIs) possess a specific topological order of electronic bands, resulting in gapless surface states via bulk-edge correspondence. Exotic phenomena have been realized in ferromagnetic TIs, such as…
The temperature dependence of the London penetration depth $\Delta\lambda(T)$ in the superconducting doped topological crystalline insulator Sn$_{1-x}$In$_x$Te was measured down to 450 mK for two different doping levels, x $\approx$ 0.45…
$\alpha$-Sn is an elemental topological material, whose topological phases can be tuned by strain and magnetic field. Such tunability offers a substantial potential for topological electronics. However, InSb substrates, commonly used to…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…
IV-VI semiconductor SnSe has been known as the material with record high thermoelectric performance.The multiple close-to-degenerate valence bands in the electronic band structure has been one of the key factors contributing to the high…
The ability to perform efficient electrical spin injection from ferromagnetic metals into two-dimensional semiconductor crystals based on transition metal dichalcogenide monolayers is a prerequisite for spintronic and valleytronic devices…
SnSe is a promising thermoelectric material with record-breaking figure of merit, \textit{i.e., ZT}. As a semiconductor, optimal electrical dosage is the key challenge to maximize \textit{ZT} in SnSe. However, to date a comprehensive…
Non-Hermiticity alters topology with the presence of non-Hermitian factors in topological systems. Most existing non-Hermitian topological systems derive their topological phases from Hermitian components, that is, the gain and loss of the…
Half-metallic Heusler alloy compounds with Curie temperatures above room temperature are suitable candidate electrode materials for injecting large spin-polarised charge carriers into the semiconducting barriers at the ferromagnet…
We present a scaling analysis of electronic and transport properties of metal-semiconducting carbon nanotube interfaces as a function of the nanotube length within the coherent transport regime, which takes fully into account atomic-scale…
NiS$_2$ has been widely regarded as a model system to study the bandwidth-controlled Mott transition, as enabled by isovalent Se chemical substitution on the S sites. Motivated by advances in electrolyte gating, we theoretically investigate…