{"title":"过氧化物太阳能电池中作为空穴传输器的乙炔基化合物的光电特性:计算研究","authors":"Sevda Neghabi, Rahim Ghadari","doi":"10.1016/j.solener.2024.112701","DOIUrl":null,"url":null,"abstract":"<div><p>Hole transport materials (HTMs)<!--> <!-->are pivotal components in<!--> <!-->perovskite solar cells (PSCs), significantly influencing their<!--> <!-->power conversion efficiency (PCE). This study explores the potential of various<!--> <!-->diacetylide-triphenylamine (DATPA) derivatives (HTMs 1–8)<!--> <!-->to function as hole transporters, employing<!--> <!-->density functional theory (DFT)<!--> <!-->and<!--> <!-->time-dependent density functional theory (TD-DFT)<!--> <!-->calculations.</p><p>The energy levels of the<!--> <!-->highest occupied molecular orbital (HOMO)<!--> <!-->and<!--> <!-->lowest unoccupied molecular orbital (LUMO), as well as the<!--> <!-->band gap, were computed using the<!--> <!-->B3LYP/6-311G(d)<!--> <!-->level of theory. The findings reveal that, with the exception of HTM 8, these compounds exhibit suitable HOMO and LUMO levels relative to the perovskite layer and possess a lower band gap energy compared to the commonly used<!--> <!-->spiro-OMeTAD.</p><p>Additionally, the calculation of<!--> <!-->hole mobility (Kh)<!--> <!-->using the Marcus method demonstrated a satisfactory value, substantiating the applicability of these compounds as HTMs. Further calculations of parameters such as<!--> <!-->hole reorganization energy (λh),<!--> <!-->absolute hardness (η),<!--> <!-->ionization potential (IP),<!--> <!-->electronic affinity (EA),<!--> <!-->solubility (ΔGsolv), and<!--> <!-->exciton binding energy (Eb)<!--> <!-->affirm that these compounds are promising candidates for hole transport in perovskite solar cells. Notably, the compound<!--> <!-->HTM 2 (NMe2-DATPA)<!--> <!-->outperforms the others in hole transfer efficiency.</p></div>","PeriodicalId":428,"journal":{"name":"Solar Energy","volume":null,"pages":null},"PeriodicalIF":6.0000,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The optoelectronic properties of acetylene based compounds as hole transporter in perovskite solar cells: A computational study\",\"authors\":\"Sevda Neghabi, Rahim Ghadari\",\"doi\":\"10.1016/j.solener.2024.112701\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Hole transport materials (HTMs)<!--> <!-->are pivotal components in<!--> <!-->perovskite solar cells (PSCs), significantly influencing their<!--> <!-->power conversion efficiency (PCE). This study explores the potential of various<!--> <!-->diacetylide-triphenylamine (DATPA) derivatives (HTMs 1–8)<!--> <!-->to function as hole transporters, employing<!--> <!-->density functional theory (DFT)<!--> <!-->and<!--> <!-->time-dependent density functional theory (TD-DFT)<!--> <!-->calculations.</p><p>The energy levels of the<!--> <!-->highest occupied molecular orbital (HOMO)<!--> <!-->and<!--> <!-->lowest unoccupied molecular orbital (LUMO), as well as the<!--> <!-->band gap, were computed using the<!--> <!-->B3LYP/6-311G(d)<!--> <!-->level of theory. The findings reveal that, with the exception of HTM 8, these compounds exhibit suitable HOMO and LUMO levels relative to the perovskite layer and possess a lower band gap energy compared to the commonly used<!--> <!-->spiro-OMeTAD.</p><p>Additionally, the calculation of<!--> <!-->hole mobility (Kh)<!--> <!-->using the Marcus method demonstrated a satisfactory value, substantiating the applicability of these compounds as HTMs. Further calculations of parameters such as<!--> <!-->hole reorganization energy (λh),<!--> <!-->absolute hardness (η),<!--> <!-->ionization potential (IP),<!--> <!-->electronic affinity (EA),<!--> <!-->solubility (ΔGsolv), and<!--> <!-->exciton binding energy (Eb)<!--> <!-->affirm that these compounds are promising candidates for hole transport in perovskite solar cells. Notably, the compound<!--> <!-->HTM 2 (NMe2-DATPA)<!--> <!-->outperforms the others in hole transfer efficiency.</p></div>\",\"PeriodicalId\":428,\"journal\":{\"name\":\"Solar Energy\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.0000,\"publicationDate\":\"2024-06-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Solar Energy\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0038092X24003967\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"ENERGY & FUELS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solar Energy","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0038092X24003967","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENERGY & FUELS","Score":null,"Total":0}
The optoelectronic properties of acetylene based compounds as hole transporter in perovskite solar cells: A computational study
Hole transport materials (HTMs) are pivotal components in perovskite solar cells (PSCs), significantly influencing their power conversion efficiency (PCE). This study explores the potential of various diacetylide-triphenylamine (DATPA) derivatives (HTMs 1–8) to function as hole transporters, employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations.
The energy levels of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as the band gap, were computed using the B3LYP/6-311G(d) level of theory. The findings reveal that, with the exception of HTM 8, these compounds exhibit suitable HOMO and LUMO levels relative to the perovskite layer and possess a lower band gap energy compared to the commonly used spiro-OMeTAD.
Additionally, the calculation of hole mobility (Kh) using the Marcus method demonstrated a satisfactory value, substantiating the applicability of these compounds as HTMs. Further calculations of parameters such as hole reorganization energy (λh), absolute hardness (η), ionization potential (IP), electronic affinity (EA), solubility (ΔGsolv), and exciton binding energy (Eb) affirm that these compounds are promising candidates for hole transport in perovskite solar cells. Notably, the compound HTM 2 (NMe2-DATPA) outperforms the others in hole transfer efficiency.
期刊介绍:
Solar Energy welcomes manuscripts presenting information not previously published in journals on any aspect of solar energy research, development, application, measurement or policy. The term "solar energy" in this context includes the indirect uses such as wind energy and biomass