Journal ArticleDOI
Overcoming the doping bottleneck in semiconductors
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In this paper, the authors have studied the chemical trends of defect formation and ionization in semiconductors to understand the physical origin of the doping difficulty, and discussed some of the computational issues in defect calculations.About:
This article is published in Computational Materials Science.The article was published on 2004-08-01. It has received 420 citations till now. The article focuses on the topics: Charge carrier.read more
Citations
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Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber
TL;DR: In this paper, the defect properties of thin-film solar cells based on Methylammonium triiodideplumbate (CH3NH3PbI3) halide perovskites have been investigated.
Journal ArticleDOI
Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance
TL;DR: Halide perovskites solar cells have the potential to exhibit higher energy conversion efficiencies with ultrathin films than conventional thin-film solar cells based on CdTe, CuInSe2 , and Cu2 ZnSnSe4.
Journal ArticleDOI
Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers.
TL;DR: The calculated properties explain the experimental observation that Cu poor and Zn rich conditions result in the highest solar cell efficiency, as well as suggesting an efficiency limitation in Cu2ZnSn(S,Se)4 cells when the S composition is high.
Journal ArticleDOI
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany,Alex Zunger +1 more
TL;DR: In this paper, the authors compared the results of different gap-correction methods and concluded that to date there is no universal scheme for band gap correction in general defect systems, and they turn instead to classification of different types of defect behavior to provide guidelines on how the physically correct situation in an LDA defect calculation can be recovered.
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SnO2: A comprehensive review on structures and gas sensors
Soumen Das,V. Jayaraman +1 more
TL;DR: In this paper, a review of the state-of-the-art work on nanostructures of metal oxides is presented, focusing on the physical and chemical properties of low-dimensional oxide materials.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
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