FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000393039> ?p ?o ?g. }

• W2000393039 endingPage "244703" @default.
• W2000393039 startingPage "244703" @default.
• W2000393039 abstract "CdTe and CdTe-based Cd(1-x)Zn(x)Te (CZT) alloys are important semiconductor compounds that are used in a variety of technologies including solar cells, radiation detectors, and medical imaging devices. Performance of such systems, however, is limited due to the propensity of nano- and micro-scale defects that form during crystal growth and manufacturing processes. Molecular dynamics simulations offer an effective approach to study the formation and interaction of atomic scale defects in these crystals, and provide insight on how to minimize their concentrations. The success of such a modeling effort relies on the accuracy and transferability of the underlying interatomic potential used in simulations. Such a potential must not only predict a correct trend of structures and energies of a variety of elemental and compound lattices, defects, and surfaces but also capture correct melting behavior and should be capable of simulating crystalline growth during vapor deposition as these processes sample a variety of local configurations. In this paper, we perform a detailed evaluation of the performance of two literature potentials for CdTe, one having the Stillinger-Weber form and the other possessing the Tersoff form. We examine simulations of structures and the corresponding energies of a variety of elemental and compound lattices, defects, and surfaces compared to those obtained from ab initio calculations and experiments. We also perform melting temperature calculations and vapor deposition simulations. Our calculations show that the Stillinger-Weber parameterization produces the correct lowest energy structure. This potential, however, is not sufficiently transferrable for defect studies. Origins of the problems of these potentials are discussed and insights leading to the development of a more transferrable potential suitable for molecular dynamics simulations of defects in CdTe crystals are provided." @default.
• W2000393039 created "2016-06-24" @default.
• W2000393039 creator A5016977102 @default.
• W2000393039 creator A5022569738 @default.
• W2000393039 creator A5026547934 @default.
• W2000393039 creator A5027247137 @default.
• W2000393039 creator A5072424592 @default.
• W2000393039 date "2011-06-28" @default.
• W2000393039 modified "2023-10-17" @default.
• W2000393039 title "Accuracy of existing atomic potentials for the CdTe semiconductor compound" @default.
• W2000393039 cites W1520120563 @default.
• W2000393039 cites W1549427706 @default.
• W2000393039 cites W1637789011 @default.
• W2000393039 cites W1964244880 @default.
• W2000393039 cites W1966812582 @default.
• W2000393039 cites W1972590626 @default.
• W2000393039 cites W1973157398 @default.
• W2000393039 cites W1973484325 @default.
• W2000393039 cites W1977328491 @default.
• W2000393039 cites W1981368803 @default.
• W2000393039 cites W1982042093 @default.
• W2000393039 cites W1986979688 @default.
• W2000393039 cites W1990393409 @default.
• W2000393039 cites W1991172783 @default.
• W2000393039 cites W1991915824 @default.
• W2000393039 cites W1993259050 @default.
• W2000393039 cites W1993662590 @default.
• W2000393039 cites W1995931005 @default.
• W2000393039 cites W2002122788 @default.
• W2000393039 cites W2008602852 @default.
• W2000393039 cites W2009789923 @default.
• W2000393039 cites W2010202396 @default.
• W2000393039 cites W2013913120 @default.
• W2000393039 cites W2014920721 @default.
• W2000393039 cites W2016197031 @default.
• W2000393039 cites W2018807477 @default.
• W2000393039 cites W2018942263 @default.
• W2000393039 cites W2019465613 @default.
• W2000393039 cites W2020647886 @default.
• W2000393039 cites W2021771708 @default.
• W2000393039 cites W2021921819 @default.
• W2000393039 cites W2023616054 @default.
• W2000393039 cites W2025630168 @default.
• W2000393039 cites W2026117726 @default.
• W2000393039 cites W2030482650 @default.
• W2000393039 cites W2030518166 @default.
• W2000393039 cites W2034210026 @default.
• W2000393039 cites W2037782625 @default.
• W2000393039 cites W2040707400 @default.
• W2000393039 cites W2042488953 @default.
• W2000393039 cites W2042728705 @default.
• W2000393039 cites W2043207683 @default.
• W2000393039 cites W2043284593 @default.
• W2000393039 cites W2043614029 @default.
• W2000393039 cites W2044860652 @default.
• W2000393039 cites W2046002177 @default.
• W2000393039 cites W2050227044 @default.
• W2000393039 cites W2061937873 @default.
• W2000393039 cites W2063362031 @default.
• W2000393039 cites W2063730997 @default.
• W2000393039 cites W2063831550 @default.
• W2000393039 cites W2064026672 @default.
• W2000393039 cites W2064355954 @default.
• W2000393039 cites W2066013233 @default.
• W2000393039 cites W2066589571 @default.
• W2000393039 cites W2066604298 @default.
• W2000393039 cites W2070928889 @default.
• W2000393039 cites W2071223448 @default.
• W2000393039 cites W2072711616 @default.
• W2000393039 cites W2072719389 @default.
• W2000393039 cites W2073197798 @default.
• W2000393039 cites W2073709603 @default.
• W2000393039 cites W2075191535 @default.
• W2000393039 cites W2078198431 @default.
• W2000393039 cites W2081693079 @default.
• W2000393039 cites W2084021938 @default.
• W2000393039 cites W2084092574 @default.
• W2000393039 cites W2084537801 @default.
• W2000393039 cites W2085688023 @default.
• W2000393039 cites W2085770294 @default.
• W2000393039 cites W2085796756 @default.
• W2000393039 cites W2086330065 @default.
• W2000393039 cites W2088274609 @default.
• W2000393039 cites W2093750209 @default.
• W2000393039 cites W2094465043 @default.
• W2000393039 cites W2107280377 @default.
• W2000393039 cites W2117915329 @default.
• W2000393039 cites W2121817924 @default.
• W2000393039 cites W2148178616 @default.
• W2000393039 cites W2151048836 @default.
• W2000393039 cites W2161783226 @default.
• W2000393039 cites W2169069559 @default.
• W2000393039 cites W220589034 @default.
• W2000393039 cites W23116253 @default.
• W2000393039 cites W2415374455 @default.
• W2000393039 cites W2496396600 @default.
• W2000393039 cites W3100630774 @default.
• W2000393039 cites W3100738882 @default.

• next