کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1538652 996618 2010 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab-initio study of electronic and optical properties of InN in wurtzite and cubic phases
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Ab-initio study of electronic and optical properties of InN in wurtzite and cubic phases
چکیده انگلیسی

We have performed systematic first principle calculations for the electronic and optical properties of a narrow band gap semiconductor InN in cubic and wurtzite phases by ‘state-of-the-art’ DFT calculations within generalized gradient approximation (GGA) and Engel–Vosko's corrected generalized gradient approximation (EVGGA) using full potential linear augmented plane wave (FPLAPW) method as implemented in WIEN2k code. The total energy for the wurtzite phase of InN was found to be smaller by 0.0184 Ry/molecule by cubic phase which confirms the greater stability of the wurtzite structure than the cubic one. Band structure, effective masses, density of states, valence charge densities, and dielectric functions are computed and presented in detail. The critical points are extracted out of calculated dielectric function, compared with available measured data and are explained in terms of transitions occurred in the band structure along different symmetry and antisymmetry lines. The valence band maxima and conduction band minima are strongly dominated by N-2p states and located at the Γ-symmetrical line which predicts its direct band gap nature in both phases.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optics Communications - Volume 283, Issue 23, 1 December 2010, Pages 4655–4661
نویسندگان
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