{"id":{"repo_id":"cambridge","oai_identifier":"oai:www.repository.cam.ac.uk:1810/287932"},"canonical_url":"https://search.dev.ndltd.org/etd/cambridge/oai:www.repository.cam.ac.uk:1810/287932","repository":{"repo_id":"cambridge","name":"Cambridge University","base_url":"https://api.repository.cam.ac.uk/server/oai/request"},"display":{"title":"Rational Design of Novel Halide Perovskites Combining Computations and Experiments","abstract":"The perovskite family of materials is extremely large and provides a template for designing materials for different purposes. Among them, hybrid organic-inorganic perovskites (HOIPs) are very interesting and have been recently identified as possible next generation light harvesting materials because they combine low manufacturing cost and relatively high power conversion efficiencies (PCEs). In addition, some other applications like light emitting devices are also highly studied. This thesis starts with an introduction to the solar cell technologies that could use HOIPs. In Chapter 2, previously published results on the structural, electronic, optical and mechanical properties of HOIPs are reviewed in order to understand the background and latest developments in this field. Chapter 3 discusses the computational and experimental methods used in the following chapters. Then Chapter 4 describes the discovery of several hybrid double perovskites, with the formula (MA)$_2$M$^I$M$^{III}$X$_6$ (MA = methylammonium, CH$_3$NH$_3$, M$^I$ = K, Ag and Tl, M$^{III}$ = Bi, Y and Gd, X = Cl and Br). Chapter 5 presents studies on the variable presure and temperature response of formamidinium lead halides FAPbBr$_3$ (FA = formamidinium, CH(NH$_2$)$_2$) as well as the mechanical properties of FAPbBr$_3$ and FAPbI$_3$, followed by a computational study connecting the mechanical properties of halide perovskites ABX$_3$ (A = K, Rb, Cs, Fr and MA, X = Cl, Br and I) to their electronic transport properties. Chapter 6 describes a study on the phase stability, transformation and electronic properties of low-dimensional hybrid perovskites containing the guanidinium cation Gua$_x$PbI$_{x+2}$ (x = 1, 2 and 3, Gua = guanidinium, C(NH$_2$)$_3$). The conclusions and possible future work are summarized in Chapter 7. These results provide theoreticians and experimentalists with insight into the design and synthesis of novel, highly efficient, stable and environmentally friendly materials for solar cell applications as well as for other purposes in the future.","abstract_html":"The perovskite family of materials is extremely large and provides a template for designing materials for different purposes. Among them, hybrid organic-inorganic perovskites (HOIPs) are very interesting and have been recently identified as possible next generation light harvesting materials because they combine low manufacturing cost and relatively high power conversion efficiencies (PCEs). In addition, some other applications like light emitting devices are also highly studied. This thesis starts with an introduction to the solar cell technologies that could use HOIPs. In Chapter 2, previously published results on the structural, electronic, optical and mechanical properties of HOIPs are reviewed in order to understand the background and latest developments in this field. Chapter 3 discusses the computational and experimental methods used in the following chapters. Then Chapter 4 describes the discovery of several hybrid double perovskites, with the formula (MA)<span class=\"etd-inline-math\"><sub>2</sub></span>M<span class=\"etd-inline-math\"><sup>I</sup></span>M<span class=\"etd-inline-math\"><sup>III</sup></span>X<span class=\"etd-inline-math\"><sub>6</sub></span> (MA = methylammonium, CH<span class=\"etd-inline-math\"><sub>3</sub></span>NH<span class=\"etd-inline-math\"><sub>3</sub></span>, M<span class=\"etd-inline-math\"><sup>I</sup></span> = K, Ag and Tl, M<span class=\"etd-inline-math\"><sup>III</sup></span> = Bi, Y and Gd, X = Cl and Br). Chapter 5 presents studies on the variable presure and temperature response of formamidinium lead halides FAPbBr<span class=\"etd-inline-math\"><sub>3</sub></span> (FA = formamidinium, CH(NH<span class=\"etd-inline-math\"><sub>2</sub></span>)<span class=\"etd-inline-math\"><sub>2</sub></span>) as well as the mechanical properties of FAPbBr<span class=\"etd-inline-math\"><sub>3</sub></span> and FAPbI<span class=\"etd-inline-math\"><sub>3</sub></span>, followed by a computational study connecting the mechanical properties of halide perovskites ABX<span class=\"etd-inline-math\"><sub>3</sub></span> (A = K, Rb, Cs, Fr and MA, X = Cl, Br and I) to their electronic transport properties. Chapter 6 describes a study on the phase stability, transformation and electronic properties of low-dimensional hybrid perovskites containing the guanidinium cation Gua<span class=\"etd-inline-math\"><sub>x</sub></span>PbI<span class=\"etd-inline-math\"><sub>x+2</sub></span> (x = 1, 2 and 3, Gua = guanidinium, C(NH<span class=\"etd-inline-math\"><sub>2</sub></span>)<span class=\"etd-inline-math\"><sub>3</sub></span>). The conclusions and possible future work are summarized in Chapter 7. These results provide theoreticians and experimentalists with insight into the design and synthesis of novel, highly efficient, stable and environmentally friendly materials for solar cell applications as well as for other purposes in the future.","abstract_has_math":true,"creators":["Deng, Zeyu"],"institution":"University of Cambridge","degree_name":"Doctor of Philosophy (PhD)","degree_level":"Doctoral","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Bristowe, Paul David","Cheetham, Anthony Kelvin"],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-05-18","date_published":"2019-05-18","updated_at":"2026-07-22T22:24:00Z","subjects":["Perovskites","Hybrid Perovskites","Materials Discovery","Materials Design","Density Functional Theory","DFT","Synthesis","X-ray Diffraction","Crystallography","Photovoltaics","Optoelectronics","Mechanical Properties","Phase Stability"],"languages":["en"],"rights":["Copyright licenses for Fig 1.2, Fig 2.2, Fig 2.3, Fig 2.4, Fig 2.5, Fig 2.6, Fig 2.7 and Fig 2.8"],"rights_urls":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/01e6dd32-330c-4c52-b17f-5dd50234a8a9/download","https://www.rioxx.net/licenses/all-rights-reserved/"],"identifier_entries":[{"key":"dc:creator.authoridentifier","label":"Author Identifier","values":["0000000301099367","0000000231531387","0000000315184845"],"render_values":[{"text":"0000-0003-0109-9367","href":"https://orcid.org/0000-0003-0109-9367","code":true},{"text":"0000-0002-3153-1387","href":"https://orcid.org/0000-0002-3153-1387","code":true},{"text":"0000-0003-1518-4845","href":"https://orcid.org/0000-0003-1518-4845","code":true}]}]},"links":{"outbound_url":"https://doi.org/10.17863/CAM.35247","outbound_label":"DOI","outbound_source":"dc:identifier.doi"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Bristowe, Paul David","Cheetham, Anthony Kelvin"]},{"key":"dc:creator","label":"Author","values":["Deng, Zeyu"]},{"key":"dc:creator.authoridentifier","label":"Author Identifier","values":["0000000301099367","0000000231531387","0000000315184845"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.issued","label":"Date","values":["2019-05-18"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["University of Cambridge"]},{"key":"dc:relation.isreferencedby.uri","label":"Dc Relation Isreferencedby URI","values":["https://www.repository.cam.ac.uk/handle/1810/287932"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["Doctor of Philosophy (PhD)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Perovskites","Hybrid Perovskites","Materials Discovery","Materials Design","Density Functional Theory","DFT","Synthesis","X-ray Diffraction","Crystallography","Photovoltaics","Optoelectronics","Mechanical Properties","Phase Stability"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/01e6dd32-330c-4c52-b17f-5dd50234a8a9/download","https://www.rioxx.net/licenses/all-rights-reserved/","Copyright licenses for Fig 1.2, Fig 2.2, Fig 2.3, Fig 2.4, Fig 2.5, Fig 2.6, Fig 2.7 and Fig 2.8"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.doi","label":"DOI","values":["10.17863/CAM.35247"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/57937158-5b93-4024-99c5-30e1a951aaca/download"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["The perovskite family of materials is extremely large and provides a template for designing materials for different purposes. Among them, hybrid organic-inorganic perovskites (HOIPs) are very interesting and have been recently identified as possible next generation light harvesting materials because they combine low manufacturing cost and relatively high power conversion efficiencies (PCEs). In addition, some other applications like light emitting devices are also highly studied. This thesis starts with an introduction to the solar cell technologies that could use HOIPs. In Chapter 2, previously published results on the structural, electronic, optical and mechanical properties of HOIPs are reviewed in order to understand the background and latest developments in this field. Chapter 3 discusses the computational and experimental methods used in the following chapters. Then Chapter 4 describes the discovery of several hybrid double perovskites, with the formula (MA)$_2$M$^I$M$^{III}$X$_6$ (MA = methylammonium, CH$_3$NH$_3$, M$^I$ = K, Ag and Tl, M$^{III}$ = Bi, Y and Gd, X = Cl and Br). Chapter 5 presents studies on the variable presure and temperature response of formamidinium lead halides FAPbBr$_3$ (FA = formamidinium, CH(NH$_2$)$_2$) as well as the mechanical properties of FAPbBr$_3$ and FAPbI$_3$, followed by a computational study connecting the mechanical properties of halide perovskites ABX$_3$ (A = K, Rb, Cs, Fr and MA, X = Cl, Br and I) to their electronic transport properties. Chapter 6 describes a study on the phase stability, transformation and electronic properties of low-dimensional hybrid perovskites containing the guanidinium cation Gua$_x$PbI$_{x+2}$ (x = 1, 2 and 3, Gua = guanidinium, C(NH$_2$)$_3$). The conclusions and possible future work are summarized in Chapter 7. These results provide theoreticians and experimentalists with insight into the design and synthesis of novel, highly efficient, stable and environmentally friendly materials for solar cell applications as well as for other purposes in the future."]},{"key":"dc:format.checksum.md5","label":"Dc Format Checksum Md5","values":["e810b0c932286f06451c85553abe231f","87eda9de84448d1f82354d60eee3eb5f"]},{"key":"dc:title","label":"Title","values":["Rational Design of Novel Halide Perovskites Combining Computations and Experiments"]}]}],"canonical_facts":{"dc:contributor.advisor":["Bristowe, Paul David","Cheetham, Anthony Kelvin"],"dc:creator":["Deng, Zeyu"],"dc:creator.authoridentifier":["0000000301099367","0000000231531387","0000000315184845"],"dc:date.issued":["2019-05-18"],"dc:description.abstract":["The perovskite family of materials is extremely large and provides a template for designing materials for different purposes. Among them, hybrid organic-inorganic perovskites (HOIPs) are very interesting and have been recently identified as possible next generation light harvesting materials because they combine low manufacturing cost and relatively high power conversion efficiencies (PCEs). In addition, some other applications like light emitting devices are also highly studied. This thesis starts with an introduction to the solar cell technologies that could use HOIPs. In Chapter 2, previously published results on the structural, electronic, optical and mechanical properties of HOIPs are reviewed in order to understand the background and latest developments in this field. Chapter 3 discusses the computational and experimental methods used in the following chapters. Then Chapter 4 describes the discovery of several hybrid double perovskites, with the formula (MA)$_2$M$^I$M$^{III}$X$_6$ (MA = methylammonium, CH$_3$NH$_3$, M$^I$ = K, Ag and Tl, M$^{III}$ = Bi, Y and Gd, X = Cl and Br). Chapter 5 presents studies on the variable presure and temperature response of formamidinium lead halides FAPbBr$_3$ (FA = formamidinium, CH(NH$_2$)$_2$) as well as the mechanical properties of FAPbBr$_3$ and FAPbI$_3$, followed by a computational study connecting the mechanical properties of halide perovskites ABX$_3$ (A = K, Rb, Cs, Fr and MA, X = Cl, Br and I) to their electronic transport properties. Chapter 6 describes a study on the phase stability, transformation and electronic properties of low-dimensional hybrid perovskites containing the guanidinium cation Gua$_x$PbI$_{x+2}$ (x = 1, 2 and 3, Gua = guanidinium, C(NH$_2$)$_3$). The conclusions and possible future work are summarized in Chapter 7. These results provide theoreticians and experimentalists with insight into the design and synthesis of novel, highly efficient, stable and environmentally friendly materials for solar cell applications as well as for other purposes in the future."],"dc:format.checksum.md5":["e810b0c932286f06451c85553abe231f","87eda9de84448d1f82354d60eee3eb5f"],"dc:identifier.doi":["10.17863/CAM.35247"],"dc:identifier.uri":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/57937158-5b93-4024-99c5-30e1a951aaca/download"],"dc:language":["en"],"dc:publisher.institution":["University of Cambridge"],"dc:relation.isreferencedby.uri":["https://www.repository.cam.ac.uk/handle/1810/287932"],"dc:rights":["https://apollo8-f-pro.lib.cam.ac.uk/bitstreams/01e6dd32-330c-4c52-b17f-5dd50234a8a9/download","https://www.rioxx.net/licenses/all-rights-reserved/","Copyright licenses for Fig 1.2, Fig 2.2, Fig 2.3, Fig 2.4, Fig 2.5, Fig 2.6, Fig 2.7 and Fig 2.8"],"dc:subject":["Perovskites","Hybrid Perovskites","Materials Discovery","Materials Design","Density Functional Theory","DFT","Synthesis","X-ray Diffraction","Crystallography","Photovoltaics","Optoelectronics","Mechanical Properties","Phase Stability"],"dc:title":["Rational Design of Novel Halide Perovskites Combining Computations and Experiments"],"dc:type":["Thesis"],"dc:type.qualificationlevel":["Doctoral"],"dc:type.qualificationname":["Doctor of Philosophy (PhD)"]},"updated_at":"2026-07-22T22:24:00Z"}