Theoretical band alignment in an intermediate band chalcopyrite based material
J.E. Castellanos Águila,J.E. Castellanos Águila,Pablo Palacios,José C. Conesa,J. Arriaga,Perla Wahnón +5 more
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TLDR
In this paper, the electronic structures of the CuGaS2:Cr with various Cr compositions, CuAlSe2 and ZnSe and the band alignment between their interfaces were analyzed.About:
This article is published in Applied Surface Science.The article was published on 2017-12-01 and is currently open access. It has received 17 citations till now. The article focuses on the topics: Band offset & Band gap.read more
Citations
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Journal ArticleDOI
Wide Band Gap Chalcogenide Semiconductors.
Rachel Woods-Robinson,Rachel Woods-Robinson,Rachel Woods-Robinson,Yanbing Han,Yanbing Han,Hanyu Zhang,Tursun Ablekim,Imran Khan,Kristin A. Persson,Kristin A. Persson,Andriy Zakutayev +10 more
TL;DR: Applications-for example, photovoltaic and photoelectrochemical solar cells, transistors, and light emitting diodes-that employ wide band gap chalcogenides as either an active or passive layer are reviewed.
Journal ArticleDOI
Manganese doping mechanism in a CsPbI2Br photovoltaic material: a first-principles study.
TL;DR: It is found that both the substitutional and the interstitial doping structures should be stable for Mn-doped CsPbI2Br and the latter is slightly preferred over the former due to the lower binding energy.
Journal ArticleDOI
Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight
Gregorio García,Pablo Palacios,Eduardo Menéndez-Proupin,Ana L. Montero-Alejo,José C. Conesa,Perla Wahnón +5 more
TL;DR: In this article, the formation of an in gap band and its effect on the absorption features of organic-inorganic hybrid halide perovskites CH3NH3PbI3 (MAPI) were assessed.
Journal ArticleDOI
Theoretical Design of the Absorber for Intermediate Band Solar Cells from Group-IV (Si, Ge, and Sn)-Doped AgAlSe2
Jingwen Jiang,Xiaoxia Cen,Wenquan Dong,Wenzheng Zhou,Xianqing Liang,Yixin Liu,Jin Guo,Dan Huang +7 more
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Spinel-Type nitride compounds with improved features as solar cell absorbers
TL;DR: In this article, a rational design of spinel-type nitride compounds with improved features as solar cell absorber materials by way of the in-gap-band (IGB) concept was reported.
References
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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.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
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
Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.
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