We present a theoretical study of the disorder effect due to interface roughness on piezoelectricity in wurtzite group-III-nitride heterostructures, e.g., AlGaN / GaN. We have proved that interface roughness gives rise to random nonuniform fluctuations in the piezoelectric polarization. As a result, besides the uniform density of sheet piezoelectric ͑and spontaneous͒ polarization-induced charges on the interface, reported in the existing literature, there must exist fluctuating densities of bulk piezoelectric charges inside of both the strained and relaxed layers as well as a fluctuating density of sheet piezoelectric charges on the interface. The densities of these charges and their electric field were generally found to be high. The maximal rms density of roughnessinduced bulk charges may be so large as 10 21 e /cm 3 , while the rms density of roughness-induced sheet charges may be of the order of magnitude of the uniform density of sheet piezoelectric charges, up to 10 13 e /cm 2 . Thus, the effects of piezoelectric polarization on the conductivity in actual wurtzite group-III-nitride heterostructures turn out to be counteracting, namely as a source of making up the two-dimensional electron gas, but also as a source of their scattering.
Density functional calculations are performed to study the energetic, structural, and electronic properties of graphene and silicene functionalized with hydrogen. Our calculations predict that H atoms bind much more strongly to silicene than to graphene. The adsorbed H atoms tend to cooperatively stabilize each other leading to a two-dimensional nucleation and growth mechanism. The different structural and electronic modifications induced by H in fully functionalized graphene and silicene (known as graphane and silicane) are also explained. Finally, the electronic properties of defective graphane with multiple hydrogen vacancies are investigated. Engineering the vacancies in graphane offers a way to modify the electronic properties of this material.
There are several factors that affect the dynamics of adsorbed hydrogen atoms on a carbon surface. Using density functional calculations we show that coadsorption can be a highly influential factor. The diffusion of hydrogen adsorbed on graphene is explored in the presence of H-containing molecules. Without coadsorbates the diffusion barrier of H on graphene is 0.94 eV, while with water/ammonia it is 0.85/0.12 eV. The low barrier in the case of ammonia is attributed to the formation of a stable intermediate state NH, while such a stable state is not found in the case of water. In addition, hydrogen fluoride, hydrogen sulfide, arsine, and phosphine were also considered. We found that stronger hydrogen-hydride bonds lead to lower diffusion barriers of H on graphene.
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