First-principles calculation of the order-disorder transition in chalcopyrite semiconductors.
نویسندگان
چکیده
We describe the polymorphic order-disorder transition in the chalcopyrite-type semiconductor Cuo. slnosSe through a Monte Carlo simulation of a generalized Ising Hamiltonian whose interaction energies are determined from ab initio total-energy calculations. The calculated transition temperature (T, =1 l25+'20 K) compares well with experiment (T, =1083 K). Unlike the analogous ordering in isovalent III-V alloys, we find that the transition is dominated by electronic compensation between donor and acceptor states, leading to strong correlations in the disordered phase, and a decrease in the optical band gap upon disordering.
منابع مشابه
Synthesis and high-pressure transformation of metastable wurtzite-structured CuGaS2 nanocrystals.
The metastable wurtzite nanocrystals of CuGaS(2) have been synthesized through a facile and effective one-pot solvothermal approach. Through the Rietveld refinement on experimental X-ray diffraction patterns, we have unambiguously determined the structural parameters and the disordered nature of this wurtzite phase. The metastability of wurtzite structure with respect to the stable chalcopyrite...
متن کاملMetal-dimer atomic reconstruction leading to deep donor states of the anion vacancy in II-VI and chalcopyrite semiconductors.
First-principles total-energy calculations reveal a novel local atomic reconstruction mode around anion vacancies in II-VI and chalcopyrite compounds resulting from the formation of metal dimers. As a consequence, the neutral Se vacancy has an unexpected low symmetry in ZnSe and becomes a deep donor in both ZnSe and CuGaSe2, contrary to the common belief regarding chalcopyrites. The calculated ...
متن کاملDesign of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study
The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...
متن کاملOrder-disorder phase transition in Zn1ÀxMnxGa2Se4 : Long-range order parameter versus x
The opportunity of the Zn12xMnxGa2Se4 (0<x<1) series for exploring the possibilities of orderingdisordering processes as a function of x is shown. A pumping of Mn ions from one particular site of the crystal lattice to another occurs in this system on addition of Zn. As a consequence, the tetragonal diluted magnetic semiconductor Zn12xMnxGa2Se4 series exhibits an order-disorder phase transition...
متن کاملOptical properties of chalcopyrite-type intermediate transition metal band materials from first principles
The optical properties of a novel potential high-efficiency photovoltaic material have been studied. This material is based on a chalcopyritetype semiconductor (CuGaSa) with some Ga atom substituted by Ti and is characterized by the formation of an isolated transition-metal band between the valence band and the conduction band. We present a study in which ab-initio density functional theory cal...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical review. B, Condensed matter
دوره 45 5 شماره
صفحات -
تاریخ انتشار 1992