کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9784018 | 1512027 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigation of BNxP1âx, BNxAs1âx and BPxAs1âx ternary alloys
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations have been used to investigate the structural and electronic properties of boron ternary alloys (BNxP1âx, BNxAs1âx and BPxAs1âx) using full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We investigated the effect of composition on lattice constants, bulk modulus and band gap. A strong deviation of the lattice constants from Vegard's law and the bulk modulus from linear concentration dependence (LCD) were observed for BNxP1âx and BNxAs1âx alloys, while in the case of BPxAs1âx alloy only a marginal deviation were found for both properties. This is mainly due to the large mismatch of the lattice parameter and bulk modulus of BN with the corresponding values at the other two binary semiconductors. In addition, the microscopic origins of compositional disorder were explained by using the approach of Zunger and co-workers. The disorder parameter (gap bowing) was found to be strong for BNxP1âx and BNxAs1âx alloys and was mainly caused by the chemical charge transfer effect. The volume deformation contributions for both alloys were also found to be significant, while the structural relaxation contributions to the gap bowing parameter were relatively ignorable. The gap bowing of BPxAs1âx alloy was found to be much smaller than those of the other two alloys. In order to investigate the thermodynamic stability of BNxP1âx, BeNxAs1âx and BPxAs1âx alloys we first calculated the excess enthalpy of mixing ÎHm as a function of concentration (x). Then by using a regular model solution the x-dependent interaction parameter, Ω, was obtained from the result of ÎHm versus x. Finally, by using this Ω value, the phase diagram of the alloys was calculated. It was shown that all of these alloys are stable at low temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: B - Volume 121, Issues 1â2, 25 July 2005, Pages 170-177
Journal: Materials Science and Engineering: B - Volume 121, Issues 1â2, 25 July 2005, Pages 170-177
نویسندگان
F. El Haj Hassan, H. Akbarzadeh,