Related papers: Band Alignments of Emerging Wurtzite BAlN and BGaN…
We report both zinc-blende (ZB) and wurtzite (WZ) crystal phase self-assembled GaAs quantum dots (QDs) embedding in a single GaAs/AlGaAs core-shell nanowires (NWs). Optical transitions and single-photon characteristics of both kinds of QDs…
The wurtzite structure is one of the most frequently found crystal structures in modern semiconductors and its inherent spontaneous polarization is a defining materials property. Despite this significance, confusion has been rampant in the…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
Group-III nitride alloys are currently used in various microwave communication applications because of the giant enhancement in electromechanical coupling after alloying with rocksalt nitrides such as YbN or ScN. Herein, the Yb-substitution…
The challenge of finding an absolute reference energy from first-principles simulations to realigning semiconductor's valence band-top and conduction band-bottom, a theoretical methodology is proposed based on plane-wave calculations as…
Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…
Wurtzite Boron Nitride ($w$BN) is a wide band gap BN polymorph with peculiar mechanical properties (hardness and stiffness). After its first synthesis in 1963 as a transformation of hexagonal BN ($h$BN) under high temperature and pressure…
Orthorhombic II-IV nitride semiconductors offer an expanded and more tunable material set with unique properties, while maintaining close compatibility with the wurtzite crystal structure of the III-nitrides. In particular, MgSiN2, a II-IV…
Nitride has been drawing much attention due to its wide range of applications in optoelectronics and remains plenty of room for materials design and discovery. Here, a large set of nitrides have been designed, with their band gap and…
GaAs nanowires (NWs) grown by molecular-beam epitaxy may contain segments of both the zincblende (ZB) and wurtzite (WZ) phases. Depending on the growth conditions, we find that optical emission of such NWs occurs either predominantly above…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly…
A combined experimental and theoretical study is presented of the band gap of AlInN, confirming the breakdown of the virtual crystal approximation (VCA) for the conduction and valence band edges. Composition dependent bowing parameters for…
The accurate control of the crystal phase in III-V semiconductor nanowires (NWs) is an important milestone for device applications. In this work, we present a method to select and maintain the wurtzite (WZ) crystal phase in self-assisted…
ScN alloyed AlN (ScxAl1-xN, ScAlN) is a wurtzite semiconductor with attractive ferroelectric, dielectric, piezoelectric, and optical properties. Here, we show that ScAlN films (with x spanning 0.18 to 0.36) contain nanoscale Sc-rich…
Using first-principles calculations combined with a semi-empirical van der Waals dispersion correction, we have investigated structural parameters, mixing enthalpies, and band gaps of buckled and planar few-layer In$_x$Ga$_{1-x}$N alloys.…
The transport of holes through p-doped wurtzite bulk GaN and AlGaN is poor so transport of holes through GaN/AlGaN superlattices has been proposed and investigated theoretically and experimentally with experimental results showing poor…
Presently, the piezoelectric materials are finding tremendous applications in the micro-mechanical actuators, sensors and self-powered devices. In this context, the studies pertaining to piezoelectric properties of materials in the…
Semiconductor nanowires based on non-nitride III-V compounds can be synthesized under certain growth conditions to favor the appearance of wurtzite crystal phase. Despite the reports in literature of ab initio band structures for these…
Next-generation high-power radio-frequency (RF) devices increasingly demand transistors that operate efficiently with high gain at high frequencies. High-aluminum-content ultra-wide-bandgap (UWBG) AlGaN alloys have shown great potential for…
This work reports on the experimental investigation of the wide band gap compounds LiMgZ (Z = P, As, Sb), which are promising candidates for opto-electronics and anode materials for Lithium batteries. The compounds crystallize in the cubic…