Energy-Band Structure of BeS, BeSe, and BeTe

First‐principles calculations on the origins of the gap bowing in BeSxSe1–x, BeSxTe1–x and BeSexTe1–x alloys

“…The first energy-band calculations of BeX compounds have been performed using a first-principles self-consistent orthogonalized-plane wave method (OPW) [9] and the augmented-plane wave method (APW) [10]. Recently, the electronic excitations have been studied by ab initio GW approach [11].…”

Electronic structure of BeTe and ZnTe

“…Consequently, ab-initio methods are also applied to study these materials [8,[10][11][12][13]. X-ray form factors and dielectric constants have been studied by the self-consistent orthogonalized plane wave method [8].…”

“…Essentially hardness and lattice matching with ZnSe and GaAs, the high resistance of the structure to dislocations and point defects and the effect thereon of the bondstrength manipulated to extend efficiency have made these compounds especially suitable to fabricate optoelectronic devices [7]. A number of calculations have shown that beryllium chalcogenides have a higher degree of covalent bonding compared to other wide-gap II-VI semiconductors like ZnTe, and they appear to have larger bandgaps [8][9][10][11][12][13].…”

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

“…In this perspective, the prominent experimental technique for providing the energy band dispersion of the various filled bands along a specific direction in reciprocal space is based on angle-resolved photoelectron spectroscopy (ARPES) and by applying the linearly polarized synchrotron radiation [1,4,5]. Moreover, several theoretical and experimental studies have been published for understanding many areas of technological applications that impact the progress of semiconductors [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. Recent advances on various systems are involved and numerous examples of innovation techniques are presented [9][10][11][12][13][14][15][16][17][18].…”

“…Moreover, several theoretical and experimental studies have been published for understanding many areas of technological applications that impact the progress of semiconductors [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. Recent advances on various systems are involved and numerous examples of innovation techniques are presented [9][10][11][12][13][14][15][16][17][18]. Accordingly, density functional theory (DFT [19]), based on Kohn-Sham (KS) formalism [20] within the traditional LDA [19] and generalized-gradient (GGA [20]) approximation for the exchange-correlation (XC) functional, has been fruitfully employed for simulating the structural, vibrational, and other properties of diverse compounds [21][22][23][24][25][26][27].…”