Electronic structure of BeTe and ZnTe

Abstract

The empirical pseudopotential method has been applied to study electronic band structures of BeTe and ZnTe. The band‐structure calculations are performed to study the electron momentum density distribution also in the two semiconductors. The electron momentum distribution is studied in terms of Compton profiles computed along [100], [110], [111], [210], [211] and the [221] directions. The autocorrelation functions have also been computed along the principal crystallographic directions. The band‐by‐band decomposition of autocorrelation functions and the directional Compton profiles are presented. The results are interpreted in terms of band structure. The spherically averaged Compton profile of ZnTe is compared with the available experimental data. On the basis of theoretical anisotropies in the Compton profiles and autocorrelations, bands, bonds and momentum density build up in BeTe and ZnTe semiconductors are discussed. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

How to estimate isotropic distributions and mean values in crystalline solids

“…(3) has been used extensively in the theory of thermodynamic properties of crystals with cubic symmetry [8][9][10], the sum of plane waves over the BZ [11] as well as in studies of electronic properties via one-dimensional angular correlation of annihilation radiation [12][13][14][15], Compton scattering [16][17][18][19][20][21][22][23][24][25] or positron Doppler broadening spectra [26]. In the latter case Eq.…”

Comparative study on the performance of exchange and correlation in wide-gap semiconductors: the case of BeS, BeSe, and BeTe

“…Since three decades, beryllium chalcogenides have drawn great deal of attention because of their hardness, electronic properties, and their potential application in microelectronic and optoelectronic devices [1][2][3][4][5][6][7][8][9][10][11][12]. Among them, BeS, BeSe, and BeTe compounds have proven to be the most desirable semiconductors for the light emitting optoelectronic devices in the blue color spectrum [4,10].…”

“…Thus, this class of materials was the topic of diverse theoretical and experimental studies because of their prominent applications in the blue-green laser diodes based on II-VI compounds [4,9,10]. Due to their wide band gap and strong stiffness, Be-chalcogenide compounds in combination with the other II-VI semiconductors represent the most appealing materials for improving the lifetime diodes optical compounds and this by the formation of multinary alloys [4][5][6][7][8][9][10][11][12].…”

“…Over the last years, the fundamental properties of wide band gap Be-VI semiconductors: BeS, BeSe, and BeTe have been largely explored [4][5][6][7][8][9]. In this regard, the structural, electronic, and optical properties of Be-VI compounds have also been explored using the traditional first-principles calculations [4,5,7].…”

“…However, the calculations based on the exact exchange occur to be quite computationally demanding as compared to the common density functional ones. Therefore, it is obvious that several band structure calculations have been employed for these compounds [4][5][6][7], although very few theoretical works reported their electronic excitations using the exact exchange correlation functionals [9,12].…”