Query: New Semiconductors with the Chalcopyrite Structure

Candidate papers:

abstract: Compounds of the chalcopyrite group are related to well known semiconductors such as Ge and the zinc blende compounds. This relationship is discussed briefly and some new data are presented regarding the preparation and properties of five chalcopyrite compounds and
author_names: I G Austin

C H L Goodman

Albert Pengelly
title: New Semiconductors with the Chalcopyrite Structure
year: 1956

author_names: Ulrich K Rossler
title: New Data and Updates for several Semiconductors with Chalcopyrite Structure, for several II VI Compounds and diluted magnetic IV VI Compounds
year: 2013

abstract: The wide class of algorithms of computer training was used for design of new wide bandgap semiconductors with composition ABC 2 (A and B various chemical elements; C S, Se, Te, N, P, As, or Sb) with chalcopyrite crystal structure type. Application of methodology of collectives of algorithms in order to make a decision about belonging of substance to one or another class of phases has allowed considerably increase of reliability of the prediction of inorganic compound properties.
author_names: Nadezhda N Kiselyova

Andrey Stolyarenko

T Gu

W Lu
title: Computer aided design of new wide bandgap semiconductors with chalcopyrite structure
year: 2007

abstract: This research work is synthesized to investigate of the fundamental properties of chalcopyrite materials using the first principles methods in order to simulate a new hetero junction structure of thin films photovoltaic cells with reasonable conversion efficiency. For that, we get the results of calculations based on Density Functional Theory (DFT) using the full potential linearized augmented plane wave method (FP LAPW) as implemented in the WIEN2K computational package. For the exchange correlation potential, the local density approximation (LDA) was utilized to calculate the structural and optoelectronic properties of the chalcopyrite semiconductors compounds Copper IndiumGallium Selenium (CuIn1 xGaxSe4) The semi local Becke Johnson (mBJ) potential was also used for electronic band structures, densities of states and the optical properties. The achieved results were compared to computational and experimental works. As perspective, we propose a study of modeling and simulation to predict the possibility of realizing an ultra thin films based (CIGS) solar cells with high photovoltaic efficiency using one from the popular solar cell simulation tools as SILVACO ATLAS or AMPS 1D.
author_names: Moufdi Hadjab

Samah Boudour

F Bouzid

Abderrahim Hadj Larbi

Hassene Nezzari
title: Computational study of the fundamental properties of chalcopyrite semiconductors, for photovoltaic applications: Density Functional Theory
year: 2017

abstract: Although new photovoltaic materials, such as organic perovskites, have attracted much attention recently,\cite{perov1,perov2,perov3} zinc blende semiconductors still play an important role, owing to their high efficiency and stability in real environments. For example, Cu$_2$ZnSnSe$_4$ \cite{AM2013} (CZTS) and Cu(In,Ga)Se$_2$ \cite{JACS2008} (CIGS) which are both based on chalcopyrite CuGa$X_2$ $X= S, Se) have been considered as potential candidates for photovoltaics. It has been reported recently that the efficiency of CIGS has gone beyond 20\ which is close to that of polycrystalline s ilicon.\cite{efficiency2014} Furthermore, photovoltaic devices related to CZTS have gained attention because they solely contain abundant and nontoxic materials.\cite{AM2013,CZTS}
author_names: Wang Ze-lian

Xie Wen-hui

Zhao Yong-Hong
title: Tunable band structure and effective mass of disordered chalcopyrite
year: 2016

abstract: In recent years the phonons and the electron phonon interaction of binary tetrahedral semiconductors have been profusely investigated by ab initio techniques and compared with experimental results. Of particular interest have been binary compounds in which the cations contain semi core d electrons (CuCl, CuI, AgI) which display anomalies related to the semi core d states (3dCuCl, 4dAgI) Here we present the corresponding data and anomalies which have been observed in ternary compounds of chalcopyrite structure (e.g. CuGaS2, AgGaX2 (X S, Se, Te) We present new ab initio calculations of the phonon dispersion relations of AgGaS2 and compare them with available Raman and IR data. Anomalies in the temperature dependence of the electronic gaps, which have been found in the binary chalcogenides, are also hinted at by the results for the ternary compounds with chalcopyrite structure. In view of the large number of atomic combinations possible for these materials (AgGaS2, AgGaSe2, CuGaTe2, we believe that.
author_names: Manuel Cardona

Reinhard K Kremer

Rudolf Lauck

Aldo H Romero

Alfonso Munoz

Arnold Burger
title: Phonons and electrons in chalcopyrite semiconductors
year: 2012

abstract: The crystal structure of the ordered vacancy compound (OVC) Cu3In7Te12 is analyzed using powder X ray diffraction data. It is found that this OVC crystallizes with a chalcopyrite related structure, in the tetragonal space group P 4 2c (No 112) with unit cell parameters and volume a 6.1720(2) A, c 12.3597(8) A, and V 470.83(4) A3. The Rietveld refinement of 28 instrumental and structural parameters led to Rp 9.27 Rwp 10.30 Rexp 6.95% and S 1.48, for 4501 step intensities and 130 independent reflections, respectively. This compound is isostructural with Cu3In7Se12, and has a defect adamantane structure. Keywords: semiconductors, ordered vacancy compounds, crystal structure, X ray diffraction, Rietveld.
author_names: Gerzon Eusebio Delgado Arciniegas

E Guedez

Gerardo Sanchez-Perez

Carlos Rincon

Gustavo Marroquin
title: Evidence of a new ordered vacancy crystal structure in the compound Cu3In7Te12
year: 2019

abstract: b NaFeO2 structure is an orthorhombic wurtzite derived structure, of which the structural relationship with wurtzite structure is similar to that of the chalcopyrite sturcture with zincblende structure. b LiGaO2, b AgGaO2 and b AgAlO2 are known as materials possessing the b NaFeO2 structure; however, studies on the wurtzite derived ternary oxide semiconductors are quite limited. Recently, we demonstrated the band gap engineering of zinc oxide by alloying with wurtzite type b AgGaO2, and the band gap of ZnO was reduced to 2.55 eV by this alloying. Very recently, a new wurtzite type ternary compound, b CuGaO2, was found out. Its energy band gap was 1.47 eV, and it exhibited p type conduction. The first principle calculation indicated that b CuGaO2 is a direct semiconductor; therefore it is suitable to use in optoelectronic devices. Taking the 1.47 eV of the band gap and p type electronic conduction into account, b CuGaO2 is a promising material for the thin film solar cell absorber. These new ternary oxide semiconductors possessing wurtzite derived structure expanded the energy region that the oxide semiconductors cover into visible and near infrared region.
author_names: Takahisa Omata
title: Ternary and quaternary wurtzite type oxide semiconductors: new materials and their properties
venue: Photonics West Optoelectronic Materials and Devices
year: 2014

abstract: The sections in this article are Introduction Basic Principles of Solar Energy Conversion Technology of Solar Cell Devices Fundamental Material Parameters Monocrystalline and Polycrystalline Silicon High Quality Silicon Czochralski and Tri Crystal Growth Defect Structure and Material Properties Multicrystalline Silicon Ingot Growth Technologies Defect Structure and Electronic Properties Ribbon Growth Technologies Technological Development Microstructure and Electronic Properties Properties of Efficiency Limiting Defects Oxygen and Carbon Related Defects Gettering of Transition Metals Hydrogen Passivation Thin Film Silicon Polycrystalline Thin Films Microcrystalline and Amorphous Films Optical and Electronic Transport Properties Polycrystalline Films Amorphous Solar Cells Polycrystalline Thin Film Compound Semiconductors Cadmium Telluride Processing Techniques and Related Material Problems Electronic Properties Chalcopyrite Semiconductors General Properties of CuInSe2 and Related Compounds Deposition Techniques Electronic Properties Special Solar Cell Concepts High Efficiency Solar Cell Materials Dye Sensitized TiO2
author_names: Hans Joachim Moller
title: New Materials: Semiconductors for Solar Cells
year: 2013

abstract: Abstract We report the structural and electronic properties of a new class of semi conducting compound namely II O 1 x VI x (II Zn, Cd and VI S, Se, Te) We have performed total energy calculations of various structures (chalcopyrite, rocksalt, zincblende, wurtzite and CuAu I) From this study it has been found that these compounds are direct band semiconductors and from the energy considerations we found that these compounds are more stable in the chalcopyrite structure type rather than in the rock salt or wurtzite structure type. The value of band gap, bulk modulus, heat of formation, cohesive energy, the disorder parameter (gap bowing) and the refractive index are deduced and reported for the first time to our knowledge.
author_names: Rajalingam Thangavel

Mathrubutham Rajagopalan

J Kumar
title: First principle calculations of structural stability of II O1 xVIx (II Zn, Cd and VI S, Se, Te) ordered chalcopyrite semiconductors
year: 2008