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First-principles-assisted band gap predictions of methylammonium metal formates

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Abstract
Identifying metal-organic frameworks that are applicable in the visible light area is significant. In this study, the band gaps of six different systems of methylammonium metal formates ([CH3NH3][M(HCOO)3] (M = Ni, Cu, Zn, Ge, Sn, and Ba)) were examined systematically. The formation energies of hypothetically designed systems of methylammonium germanium formate ([CH3NH3][Ge(HCOO)3]), methylammonium tin formate ([CH3NH3][Sn(HCOO)3]), and methylammonium barium formate ([CH3NH3][Ba(HCOO)3]) were calculated to investigate their stability. Among the compounds, methylammonium barium formate ([CH3NH3][Ba(HCOO)3]) and methylammonium copper formate ([CH3NH3][Cu(HCOO)3]) possessed the highest and lowest band gap, respectively. In addition, the effects of charge transfer and pressure on the band gaps of methylammonium nickel formate ([CH3NH3][Ni(HCOO)3]) were explored.
Author(s)
강성구
Issued Date
2021
Type
Article
Keyword
Band gapsBariumDensity functional theoryDensity functionalsMetal-organic frameworksSpecific gravity
DOI
10.1016/j.materresbull.2021.111239
URI
https://oak.ulsan.ac.kr/handle/2021.oak/9226
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_gale_infotracacademiconefile_A654569364&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,First-principles-assisted%20band%20gap%20predictions%20of%20methylammonium%20metal%20formates&offset=0&pcAvailability=true
Publisher
MATERIALS RESEARCH BULLETIN
Location
영국
Language
영어
ISSN
0025-5408
Citation Volume
138
Citation Number
1
Citation Start Page
111239
Citation End Page
111239
Appears in Collections:
Engineering > Chemical Engineering
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