title: Effects of chemical substitution on the structural and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions.
abstract: In this work, we investigated the effects of chemical substitution on the structural, electronic, and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions prepared by a facile microwave-assisted hydrothermal method. The results showed that the increase of Ni concentration in α-Ag2WO4 microcrystals as a host matrix caused a morphological transformation and a shift of the electronic and optical properties. Based on first principles calculations and using Wulff's construction, particle shapes and their transformations in α-Ag2WO4 and α-Ag2-2xNixWO4 can be affected by controlling the ratios of surface energy values between the different facets. In addition, theoretical calculations revealed that Ni substitution in α-Ag2WO4 is more favorable in the Ag2 and Ag4 positions, in which the local coordination of Ag atoms corresponds to clusters with coordination numbers of seven and four, respectively. This behavior could be related to the degree of medium-range structural disorder in α-Ag2-2xNixWO4 crystals. The experimental results were correlated with theoretical simulations to achieve a deeper understanding of the relationship between morphology and properties. These results provide the basis for a rational design for the compositional modulation of structural and optical properties.
authors.affiliation: INCTMN-UFSCar, Universidade Federal de São Carlos, P.O. Box 676, 13565-905 São Carlos, SP, Brazil. wyllamanneysp@gmail.com gleice.lorena@gmail.com ivopinatti@hotmail.com ilvrosa@ufscar.br.
authors.forename: Wyllamanney da Silva
authors.initials: Wda S
authors.lastname: Pereira
authors.affiliation: Grupo de Modelagem e Simulação Molecular, INCTMN-UNESP, São Paulo State University, Bauru, SP CEP 17033-360, Brazil. mmferrer@yahoo.com.br.
authors.forename: Mateus Meneghetti
authors.initials: MM
authors.lastname: Ferrer
authors.affiliation: INCTMN-UFSCar, Universidade Federal de São Carlos, P.O. Box 676, 13565-905 São Carlos, SP, Brazil. wyllamanneysp@gmail.com gleice.lorena@gmail.com ivopinatti@hotmail.com ilvrosa@ufscar.br.
authors.forename: Gleice
authors.initials: G
authors.lastname: Botelho
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I (UJI), Castelló 12071, Spain. lgracia@qfa.uji.es andres@qfa.uji.es.
authors.forename: Lourdes
authors.initials: L
authors.lastname: Gracia
authors.affiliation: Instituto Federal de Educação, Ciência e Tecnologia do Maranhão (IFMA), PPGEM, São Luís, MA, Brazil. isamiracosta@gmail.com.
authors.forename: Içamira Costa
authors.initials: IC
authors.lastname: Nogueira
authors.affiliation: INCTMN-UFSCar, Universidade Federal de São Carlos, P.O. Box 676, 13565-905 São Carlos, SP, Brazil. wyllamanneysp@gmail.com gleice.lorena@gmail.com ivopinatti@hotmail.com ilvrosa@ufscar.br.
authors.forename: Ivo Mateus
authors.initials: IM
authors.lastname: Pinatti
authors.affiliation: INCTMN-UFSCar, Universidade Federal de São Carlos, P.O. Box 676, 13565-905 São Carlos, SP, Brazil. wyllamanneysp@gmail.com gleice.lorena@gmail.com ivopinatti@hotmail.com ilvrosa@ufscar.br.
authors.forename: Ieda Lúcia Viana
authors.initials: IL
authors.lastname: Rosa
authors.affiliation: Departamento de Química, Universidade Tecnológica Federal do Paraná (UTFPR), PO Box 3131, 86036-370, Londrina/PR, Brazil. felipe_laporta@yahoo.com.br.
authors.forename: Felipe de Almeida
authors.initials: Fde A
authors.lastname: La Porta
authors.affiliation: Departament de Química Física i Analítica, Universitat Jaume I (UJI), Castelló 12071, Spain. lgracia@qfa.uji.es andres@qfa.uji.es.
authors.forename: Juan
authors.initials: J
authors.lastname: Andrés
authors.affiliation: INCTMN-UNESP, Universidade Estadual Paulista, P.O. Box 355, CEP 14801-907 Araraquara, SP, Brazil. elson.liec@gmail.com.
authors.forename: Elson
authors.initials: E
authors.lastname: Longo