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A band-gap database for semiconducting inorganic materials calculated with hybrid functional.

ABSTRACT: Semiconducting inorganic materials with band gaps ranging between 0 and 5?eV constitute major components in electronic, optoelectronic and photovoltaic devices. Since the band gap is a primary material property that affects the device performance, large band-gap databases are useful in selecting optimal materials in each application. While there exist several band-gap databases that are theoretically compiled by density-functional-theory calculations, they suffer from computational limitations such as band-gap underestimation and metastable magnetism. In this data descriptor, we present a computational database of band gaps for 10,481 materials compiled by applying a hybrid functional and considering the stable magnetic ordering. For benchmark materials, the root-mean-square error in reference to experimental data is 0.36?eV, significantly smaller than 0.75-1.05?eV in the existing databases. Furthermore, we identify many small-gap materials that are misclassified as metals in other databases. By providing accurate band gaps, the present database will be useful in screening materials in diverse applications.

SUBMITTER: Kim S

PROVIDER: S-EPMC7658987 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature

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A band-gap database for semiconducting inorganic materials calculated with hybrid functional.

Kim Sangtae S Lee Miso M Hong Changho C Yoon Youngchae Y An Hyungmin H Lee Dongheon D Jeong Wonseok W Yoo Dongsun D Kang Youngho Y Youn Yong Y Han Seungwu S

Scientific data 20201111 1

Semiconducting inorganic materials with band gaps ranging between 0 and 5 eV constitute major components in electronic, optoelectronic and photovoltaic devices. Since the band gap is a primary material property that affects the device performance, large band-gap databases are useful in selecting optimal materials in each application. While there exist several band-gap databases that are theoretically compiled by density-functional-theory calculations, they suffer from computational limitations s ...[more]

PMID: 33177500

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Project description:The goal of this study is to determine how bulk vibrational properties and interfacial structure affect thermal transport at interfaces in wide band gap semiconductor systems. Time-domain thermoreflectance measurements of thermal conductance G are reported for interfaces between nitride metals and group IV (diamond, SiC, Si, and Ge) and group III-V (AlN, GaN, and cubic BN) materials. Group IV and group III-V semiconductors have systematic differences in vibrational properties. Similarly, HfN and TiN are also vibrationally distinct from each other. Therefore, comparing G of interfaces formed from these materials provides a systematic test of how vibrational similarity between two materials affects interfacial transport. For HfN interfaces, we observe conductances between 140 and 300 MW m-2 K-1, whereas conductances between 200 and 800 MW m-2 K-1 are observed for TiN interfaces. TiN forms exceptionally conductive interfaces with GaN, AlN, and diamond, that is, G > 400 MW m-2 K-1. Surprisingly, interfaces formed between vibrationally similar and dissimilar materials are similarly conductive. Thus, vibrational similarity between two materials is not a necessary requirement for high G. Instead, the time-domain thermoreflectance experiment (TDTR) data, an analysis of bulk vibrational properties, and transmission electron microscopy (TEM) suggest that G depends on two other material properties, namely, the bulk phonon properties of the vibrationally softer of the two materials and the interfacial structure. To determine how G depends on interfacial structure, TDTR and TEM measurements were conducted on a series of TiN/AlN samples prepared in different ways. Interfacial disorder at a TiN/AlN interface adds a thermal resistance equivalent to ∼1 nm of amorphous material. Our findings improve fundamental understanding of what material properties are most important for thermally conductive interfaces. They also provide benchmarks for the thermal conductance of interfaces with wide band gap semiconductors.

Dataset Information

A band-gap database for semiconducting inorganic materials calculated with hybrid functional.

Publications

A band-gap database for semiconducting inorganic materials calculated with hybrid functional.

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