First-principles-assisted band gap predictions of methylammonium metal formates
- 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 gaps; Barium; Density functional theory; Density functionals; Metal-organic frameworks; Specific 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
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- Engineering > Chemical Engineering
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