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1. Bandgap and strain engineering in epitaxial rocksalt structure (Ti _0.5 Mg _0.5 ) _1−x Al _x N(001) semiconductors

   https://doi.org/10.1039/d0tc03598j  

   Wang, Baiwei; Zhang, Minghua; Adhikari, Vijaya; Fang, Peijiao; Khare, Sanjay V.; Gall, Daniel (September 2020, Journal of Materials Chemistry C)

   null (Ed.)

   Rocksalt structure nitrides emerge as a promising class of semiconductors for high-temperature thermoelectric and plasmonic applications. Controlling the bandgap and strain is essential for the development of a wide variety of electronic devices. Here we use (Ti 0.5 Mg 0.5 ) 1−x Al x N as a model system to explore and demonstrate the tunability of both the bandgap and the strain state in rocksalt structure nitrides, employing a combined experimental and computational approach. (Ti 0.5 Mg 0.5 ) 1−x Al x N layers with x ≤ 0.44 deposited on MgO(001) substrates by reactive co-sputtering at 700 °C are epitaxial single crystals with a solid-solution B1 rocksalt structure. The lattice mismatch with the substrate decreases with increasing x , leading to a transition in the strain-state from partially relaxed (74% and 38% for x = 0 and 0.09) to fully strained for x ≥ 0.22. First-principles calculations employing 64-atom Special Quasirandom Structures (SQS) indicate that the lattice constant decreases linearly with x according to a = (4.308 − 0.234 x ) Å for 0 ≤ x ≤ 1. In contrast, the measured relaxed lattice parameter a o = (4.269 − 0.131 x ) Å is linear only for x ≤ 0.33, its composition dependence is less pronounced, and x > 0.44 leads to the nucleation of secondary phases. The fundamental (indirect) bandgap predicted using the same SQS supercells and the HSE06 functional increases from 1.0 to 2.6 eV for x = 0–0.75. In contrast, the onset of the measured optical absorption due to interband transitions increases only from 2.3 to 2.6 eV for x = 0–0.44, suggesting that the addition of Al in the solid solution relaxes the electron momentum conservation and causes a shift from direct to indirect gap transitions. The resistivity increases from 9.0 to 708 μΩ m at 77 K and from 6.8 to 89 μΩ m at 295 K with increasing x = 0–0.44, indicating an increasing carrier localization associated with a randomization of cation site occupation and the increasing bandgap which also causes a 33% reduction in the optical carrier concentration. The overall results demonstrate bandgap and strain engineering in rocksalt nitride semiconductors and show that, in contrast to conventional covalent semiconductors, the random cation site occupation strongly affects optical transitions. 

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2. Realization of Non‐Equilibrium Wurtzite Structure in Heterovalent Ternary MgSiN ₂ Film Grown by Reactive Sputtering

   https://doi.org/10.1002/aelm.202400880  

   Kageyama, Sotaro; Okamoto, Kazuki; Yasuoka, Shinnosuke; Ide, Keisuke; Hanzawa, Kota; Hiranaga, Yoshiomi; Hsieh, Pochun; Hazra, Sankalpa; Suceava, Albert; Saha, Akash; et al (February 2025, Advanced Electronic Materials)

   Abstract The piezoelectric and ferroelectric applications of heterovalent ternary materials are not well explored. Epitaxial MgSiN₂films are grown at 600 °C on (111)Pt//(001)Al₂O₃substrates by the reactive sputtering method using metallic Mg and Si under the N₂atmosphere. Detailed X‐ray diffraction measurements and transmission electron microscopy observations revealed that the epitaxially grown films on the substrates have a hexagonal wurtzite structure withc‐axis out‐of‐plane orientation. The random occupation of this structure by Mg and Si differs from that of the previously reported structure in which these two cations periodically occupy the cationic sites. However, the lattice spacings closely approximate those that are previously reported, irrespective of the ordering, and they are almost comparable with those of (Al_0.8Sc_0.2)N. The wide bandgap of >5.0 eV in deposited MgSiN₂is compatible with that of AlN and suggests durability against the application of strong external electric fields, possibly to induce polarization switching. In addition, MgSiN₂is shown to have piezoelectric properties with an effectived₃₃value of 2.3 pm V⁻¹for the first time. This work demonstrates the compositional expansion of hexagonal wurtzite to heterovalent ternary nitrides for novel piezoelectric materials, whose ferroelectricity is expected. 

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3. Oxygen Incorporation in the Molecular Beam Epitaxy Growth of Sc _x Ga _1−x N and Sc _x Al _1−x N

   https://doi.org/10.1002/pssb.201900612  

   Casamento, Joseph; Xing, Huili Grace; Jena, Debdeep (January 2020, physica status solidi (b))

   Secondary‐ion mass spectrometry (SIMS) is used to determine impurity concentrations of carbon and oxygen in two scandium‐containing nitride semiconductor multilayer heterostructures: Sc_xGa_1−xN/GaN and Sc_xAl_1−xN/AlN grown by molecular beam epitaxy (MBE). In the Sc_xGa_1−xN/GaN heterostructure grown in metal‐rich conditions on GaN–SiC template substrates with Sc contents up to 28 at%, the oxygen concentration is found to be below 1 × 10¹⁹ cm⁻³, with an increase directly correlated with the scandium content. In the Sc_xAl_1−xN–AlN heterostructure grown in nitrogen‐rich conditions on AlN–Al₂O₃template substrates with Sc contents up to 26 at%, the oxygen concentration is found to be between 10¹⁹and 10²¹ cm⁻³, again directly correlated with the Sc content. The increase in oxygen and carbon takes place during the deposition of scandium‐alloyed layers. 

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4. Epitaxial Sc _x Al _{1− x} N on GaN exhibits attractive high-K dielectric properties

   https://doi.org/10.1063/5.0075636  

   Casamento, Joseph; Lee, Hyunjea; Maeda, Takuya; Gund, Ved; Nomoto, Kazuki; van Deurzen, Len; Turner, Wesley; Fay, Patrick; Mu, Sai; Van de Walle, Chris G.; et al (April 2022, Applied Physics Letters)

   Epitaxial Sc_xAl_1−xN thin films of ∼100 nm thickness grown on metal polar GaN substrates are found to exhibit significantly enhanced relative dielectric permittivity (ε_r) values relative to AlN. ε_rvalues of ∼17–21 for Sc mole fractions of 17%–25% ( x = 0.17–0.25) measured electrically by capacitance–voltage measurements indicate that Sc_xAl_1−xN has the largest relative dielectric permittivity of any existing nitride material. Since epitaxial Sc_xAl_1−xN layers deposited on GaN also exhibit large polarization discontinuity, the heterojunction can exploit the in situ high-K dielectric property to extend transistor operation for power electronics and high-speed microwave applications. 

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5. Epitaxial growth of Mg _x Ca _1−x O on 4H–SiC(0001) and β-Ga ₂ O ₃ wide band gap semiconductors with atomic layer deposition

   https://doi.org/10.1557/jmr.2019.376  

   Lou, Xiabing; Gong, Xian; Kim, Sang Bok; Gordon, Roy G. (April 2020, Journal of Materials Research)

   SiC and Ga 2 O 3 are promising wide band gap semiconductors for applications in power electronics because of their high breakdown electric field and normally off operation. However, lack of a suitable dielectric material that can provide high interfacial quality remains a problem. This can potentially lead to high leakage current and conducting loss. In this work, we present a novel atomic layer deposition process to grow epitaxially Mg x Ca 1− x O dielectric layers on 4H-SiC(0001) and β-Ga 2 O 3 $$\left( {\bar 201} \right)$$ substrates. By tuning the composition of Mg x Ca 1− x O toward the substrate lattice constant, better interfacial epitaxy can be achieved. The interfacial and epitaxy qualities were investigated and confirmed by cross-sectional transmission electron microscopy and X-ray diffraction studies. Mg 0.72 Ca 0.28 O film showed the highest epitaxy quality on 4H-SiC(0001) because of its closest lattice match with the substrate. Meanwhile, highly textured Mg 0.25 Ca 0.75 O films can be grown on β-Ga 2 O 3 $$\left( {\bar 201} \right)$$ with a preferred orientation of (111). 

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