Anomalous composition dependence of the band gap pressure coefficients in In-containing nitride semiconductors
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Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, densi ...
Hexagonal boron nitride () is the isoelectronic but insulating counterpart of graphene. Like graphene it can easily be grown as high-quality nanotubes or as single layers on metal surfaces. Both materials can be exfoliated or transferred after single-layer ...
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals with respect to Gr ...
There is a growing recognition that electronic band structure is a local property of materials and devices, and there is steep growth in capabilities to collect the relevant data. New photon sources, from small-laboratory-based lasers to free electron lase ...
In modern ultrafast optoelectronic technologies based on wide band gap insulators, the non-equilibrium dynamics of photogenerated charges plays a major role. Unravelling the mechanisms of interaction between these charge carriers and their environment is c ...
The growing research on two-dimensional materials reveals their exceptional physical properties and enormous potential for future applications and investigation of advanced physics phenomena. They represent the ultimate limit in terms of active channel thi ...
Synthetic studies of bimetallic uranium nitride complexes with the N(SiMe3)(2) ligand have generated a new nitride complex of U(III), which is highly reactive toward C-H bonds and H-2. Treatment of the previously reported U(IV)/U(IV) nitride complex [Na(DM ...
Atomically thin two-dimensional (2D) materials have attracted great interest due to their unique optoelectronic properties which are very different from their bulk counterparts. Most of the proof-of-concept devices, however, have been demonstrated using th ...
We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The ab ...
With its tunable band-gap and its unique optical and electronic properties black phosphorus (BP) opens exciting opportunities for optoelectronic nanotechnology. The band-gap extends from the visible to the mid-infrared spectral range, as a function of samp ...