Banca de DEFESA: DOUGLAS JOSÉ BAQUIÃO RIBEIRO

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
DISCENTE : DOUGLAS JOSÉ BAQUIÃO RIBEIRO
DATA : 18/09/2020
HORA: 14:00
LOCAL: SA
TÍTULO:

Bulk materials with Intrinsic Intermediate Band: data study and applicability to

solar energy conversion

PÁGINAS: 20
RESUMO:

Intermediate band (IB) materials are of great interest when considered the possible applications of its

unique properties. The existence of a narrow band of energy in the surroundings of the Fermi level is intriguing

and still presents multiple questions to answer, mainly for the less common compounds that present

this property naturally in the bulk form. Solar cell materials are being studied for decades as great candidates

for clean energy production and have been subject to constant development. At least since the 1990

decade, the concept of IB materials applied for solar cells has gained widespread interest. The possibility of

searching for materials with intrinsic IB to be applied in solar cells was propelled by recent advancements

in computational calculations and the creation of materials repositories. Using DFT (Density Functional

Theory) based simulations and computational screening, we could select metallic IB compounds that satisfied

the conditions for efficient application in solar energy conversion, presenting 3 previously synthesized

candidates (Bi2Rh2O7, Ca5FeN6, and OsTb6I10). Through machine learning and data mining, we could expand

the number of metallic IBs, identifying prototypical structures able to provide minimal features to build

new metallic IB materials, reporting 68 novel stable results and relating ligand field splitting to its origins.

The existence of this intermediate band for both metals and semiconductors was associated with variables

that could lead to more confined states as bigger radii of separators in ternaries, lower dimensionality and

packing, besides the presence of highly electronegative elements. The presence of d states and the number

of electrons were identified as important in order to separate IB materials in terms of their occupation level.

Between the semiconductor IBs, we found compounds with the expected characteristics for thermoelectric

applications. The information collected was enough to use classification techniques that could provide combinations

of elements and formulas leading to the prediction of materials with higher chances of having IBs,

reaching rates above 80%.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 1544408 - GUSTAVO MARTINI DALPIAN
Membro Titular - Examinador(a) Interno ao Programa - 2218228 - LUANA SUCUPIRA PEDROZA
Membro Titular - Examinador(a) Interno ao Programa - 2605463 - JOSE ANTONIO SOUZA
Membro Titular - Examinador(a) Externo ao Programa - 3120650 - JAMES MORAES DE ALMEIDA
Membro Titular - Examinador(a) Externo à Instituição - CAETANO RODRIGUES MIRANDA - USP
Membro Suplente - Examinador(a) Interno ao Programa - 1669182 - JOSE FERNANDO QUEIRUGA REY
Membro Suplente - Examinador(a) Externo ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO
Membro Suplente - Examinador(a) Externo à Instituição - ALEXANDRE REILY ROCHA - UNESP
Membro Suplente - Examinador(a) Externo à Instituição - EUDES ETERNO FILETI