Mao-Hua Du - Publications

Affiliations: 
Materials Theory Oak Ridge National Laboratory, Oak Ridge, TN, United States 

88 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Wang Y, Guo S, Luo H, Zhou C, Lin H, Ma X, Hu Q, Du MH, Ma B, Yang W, Lü X. Reaching 90% Photoluminescence Quantum Yield in One-Dimensional Metal Halide CNHPbBr by Pressure-Suppressed Nonradiative Loss. Journal of the American Chemical Society. PMID 32870668 DOI: 10.1021/Jacs.0C07166  0.378
2020 May AF, Du M, Cooper VR, McGuire MA. Tuning magnetic order in the van der Waals metal Fe5GeTe2 by cobalt substitution Physical Review Materials. 4. DOI: 10.1103/Physrevmaterials.4.074008  0.325
2020 Meier WR, Du M, Okamoto S, Mohanta N, May AF, McGuire MA, Bridges CA, Samolyuk GD, Sales BC. Flat bands in the CoSn-type compounds Physical Review B. 102. DOI: 10.1103/Physrevb.102.075148  0.369
2020 Sharma M, Yangui A, Lusson A, Boukheddaden K, Ding X, Du M, Gofryk K, Saparov B. Additive-assisted synthesis and optoelectronic properties of (CH3NH3)4Bi6I22 Inorganic Chemistry Frontiers. 7: 1564-1572. DOI: 10.1039/C9Qi01574D  0.389
2020 Du M. Emission Trend of Multiple Self-Trapped Excitons in Luminescent 1D Copper Halides Acs Energy Letters. 5: 464-469. DOI: 10.1021/Acsenergylett.9B02688  0.332
2020 Shirwadkar U, Loyd M, Du M, Loef Ev, Ciampi G, Pandian LS, Stand L, Koschan M, Zhuravleva M, Melcher C, Shah K. Thallium-based scintillators for high-resolution gamma-ray spectroscopy: Ce3+- doped Tl2LaCl5 and Tl2LaBr5 Nuclear Instruments & Methods in Physics Research Section a-Accelerators Spectrometers Detectors and Associated Equipment. 962: 163684. DOI: 10.1016/J.Nima.2020.163684  0.339
2019 Du MH. Microscopic origin of multiple exciton emission in low-dimensional lead halide perovskites. The Journal of Chemical Physics. 151: 181101. PMID 31731850 DOI: 10.1063/1.5127933  0.388
2019 Worley C, Yangui A, Roccanova R, Du MH, Saparov B. (CH3NH3)AuX4·H2O (X = Cl, Br) and (CH3NH3)AuCl4: Low-band gap lead-free layered gold halide perovskite materials. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31087790 DOI: 10.1002/Chem.201901112  0.407
2019 Sharma M, Yangui A, Whiteside VR, Sellers IR, Han D, Chen S, Du MH, Saparov B. RbAgBiBr: A Lead-Free Visible Light Absorbing Halide Semiconductor with Improved Stability. Inorganic Chemistry. PMID 30767513 DOI: 10.1021/Acs.Inorgchem.8B03623  0.396
2019 Shi H, Han D, Chen S, Du M. Impact of metal ns2 lone pair on luminescence quantum efficiency in low-dimensional halide perovskites Physical Review Materials. 3. DOI: 10.1103/Physrevmaterials.3.034604  0.414
2019 Du M, Shi H, Zhang SB. Electronic shell structures, self-trapped excitons, and defect-bound excitons in Li2B12H12 Journal of Materials Chemistry C. 7: 14342-14349. DOI: 10.1039/C9Tc04150H  0.422
2019 Du M. Zero-dimensional metal oxide Li4TiO4 Journal of Materials Chemistry C. 7: 5710-5715. DOI: 10.1039/C9Tc00197B  0.396
2019 Zhou C, Lin H, Neu J, Zhou Y, Chaaban M, Lee S, Worku M, Chen B, Clark R, Cheng W, Guan J, Djurovich P, Zhang D, Lü X, Bullock J, ... ... Du M, et al. Green Emitting Single-Crystalline Bulk Assembly of Metal Halide Clusters with Near-Unity Photoluminescence Quantum Efficiency Acs Energy Letters. 4: 1579-1583. DOI: 10.1021/Acsenergylett.9B00991  0.356
2019 Yangui A, Roccanova R, Wu Y, Du M, Saparov B. Highly Efficient Broad-Band Luminescence InvolvingOrganic and Inorganic Molecules in a Zero-Dimensional Hybrid LeadChloride Journal of Physical Chemistry C. 123: 22470-22477. DOI: 10.1021/Acs.Jpcc.9B05509  0.36
2019 Yangui A, Roccanova R, McWhorter TM, Wu Y, Du M, Saparov B. Hybrid Organic–Inorganic Halides (C5H7N2)2MBr4 (M = Hg, Zn) with High Color Rendering Index and High-Efficiency White-Light Emission Chemistry of Materials. 31: 2983-2991. DOI: 10.1021/Acs.Chemmater.9B00537  0.342
2019 Zhou C, Lin H, He Q, Xu L, Worku M, Chaaban M, Lee S, Shi X, Du M, Ma B. Low dimensional metal halide perovskites and hybrids Materials Science & Engineering R-Reports. 137: 38-65. DOI: 10.1016/J.Mser.2018.12.001  0.356
2019 Lin H, Zhou C, Neu J, Zhou Y, Han D, Chen S, Worku M, Chaaban M, Lee S, Berkwits E, Siegrist T, Du M, Ma B. Organic Metal Halide Hybrids: Bulk Assembly of Corrugated 1D Metal Halides with Broadband Yellow Emission (Advanced Optical Materials 6/2019) Advanced Optical Materials. 7: 1970021. DOI: 10.1002/Adom.201970021  0.318
2018 Saritas K, Ming W, Du MH, Reboredo FA. Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo: A Case Study on Mn Doped Phosphors. The Journal of Physical Chemistry Letters. PMID 30418779 DOI: 10.1021/Acs.Jpclett.8B03015  0.413
2018 Ma YZ, Lin H, Du MH, Doughty B, Ma B. Direct Evidence of Exciton-Exciton Annihilation in Single-Crystalline Organic Metal Halide Nanotube Assemblies. The Journal of Physical Chemistry Letters. 2164-2169. PMID 29637785 DOI: 10.1021/Acs.Jpclett.8B00761  0.345
2018 Ming W, Yang D, Li T, Zhang L, Du MH. Formation and Diffusion of Metal Impurities in Perovskite Solar Cell Material CHNHPbI: Implications on Solar Cell Degradation and Choice of Electrode. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 5: 1700662. PMID 29610728 DOI: 10.1002/Advs.201700662  0.315
2018 Li T, Zhao X, Yang D, Du M, Zhang L. Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications Physical Review Applied. 10: 41001. DOI: 10.1103/Physrevapplied.10.041001  0.319
2018 Han D, Zhang T, Huang M, Sun D, Du M, Chen S. Predicting the thermodynamic stability of double-perovskite halides from density functional theory Apl Materials. 6: 84902. DOI: 10.1063/1.5027414  0.353
2018 Wu Y, Han D, Chakoumakos BC, Shi H, Chen S, Du M, Greeley I, Loyd M, Rutstrom DJ, Stand L, Koschan M, Melcher CL. Zero-dimensional Cs4EuX6 (X = Br, I) all-inorganic perovskite single crystals for gamma-ray spectroscopy Journal of Materials Chemistry C. 6: 6647-6655. DOI: 10.1039/C8Tc01458B  0.33
2018 Han D, Shi H, Ming W, Zhou C, Ma B, Saparov B, Ma Y, Chen S, Du M. Unraveling luminescence mechanisms in zero-dimensional halide perovskites Journal of Materials Chemistry C. 6: 6398-6405. DOI: 10.1039/C8Tc01291A  0.412
2018 Ming W, Shi H, Du M. Doping Y2O3 with Mn4+ for energy-efficient lighting Journal of Materials Chemistry C. 6: 4171-4176. DOI: 10.1039/C8Tc01154K  0.368
2018 Wu G, Zhou C, Ming W, Han D, Chen S, Yang D, Besara T, Neu J, Siegrist T, Du M, Ma B, Dong A. A One-Dimensional Organic Lead Chloride Hybrid with Excitation-Dependent Broadband Emissions Acs Energy Letters. 3: 1443-1449. DOI: 10.1021/Acsenergylett.8B00661  0.367
2018 Zhou C, Worku M, Neu J, Lin H, Tian Y, Lee S, Zhou Y, Han D, Chen S, Hao A, Djurovich PI, Siegrist T, Du M, Ma B. Facile Preparation of Light Emitting Organic Metal Halide Crystals with Near-Unity Quantum Efficiency Chemistry of Materials. 30: 2374-2378. DOI: 10.1021/Acs.Chemmater.8B00129  0.376
2018 Nhalil H, Whiteside VR, Sellers IR, Ming W, Du M, Saparov B. Synthesis, crystal and electronic structures and optical properties of (HIm) 2 Hg 3 Cl 8 and (HIm)HgI 3 (HIm = imidazolium) Journal of Solid State Chemistry. 258: 551-558. DOI: 10.1016/J.Jssc.2017.11.028  0.374
2018 Nhalil H, Han D, Du M, Chen S, Antonio D, Gofryk K, Saparov B. Optoelectronic properties of candidate photovoltaic Cu2PbSiS4, Ag2PbGeS4 and KAg2SbS4 semiconductors Journal of Alloys and Compounds. 746: 405-412. DOI: 10.1016/J.Jallcom.2018.02.331  0.384
2017 Lin H, Zhou C, Tian Y, Besara T, Neu J, Siegrist T, Zhou Y, Bullock J, Schanze KS, Ming W, Du MH, Ma B. Bulk assembly of organic metal halide nanotubes. Chemical Science. 8: 8400-8404. PMID 29619186 DOI: 10.1039/C7Sc03675B  0.354
2017 Zhou C, Lin H, Shi H, Tian Y, Pak C, Shatruk M, Zhou Y, Djurovich P, Du M, Ma B. A Zero-Dimensional Organic Seesaw-Shaped Tin Bromide with Highly Efficient Strongly Stokes-Shifted Deep-Red Emission. Angewandte Chemie (International Ed. in English). PMID 29215786 DOI: 10.1002/Anie.201710383  0.39
2017 Roccanova R, Ming W, Whiteside VR, McGuire MA, Sellers IR, Du MH, Saparov B. Synthesis, Crystal and Electronic Structures, and Optical Properties of (CH3NH3)2CdX4 (X = Cl, Br, I). Inorganic Chemistry. PMID 29094933 DOI: 10.1021/Acs.Inorgchem.7B01986  0.373
2017 Han D, Du M, Dai C, Sun D, Chen S. Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights Journal of Materials Chemistry. 5: 6200-6210. DOI: 10.1039/C6Ta10377D  0.371
2016 Shi H, Ming W, Du MH. Bismuth chalcohalides and oxyhalides as optoelectronic materials Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/Physrevb.93.104108  0.423
2016 Wei H, Du MH, Stand L, Zhao Z, Shi H, Zhuravleva M, Melcher CL. Scintillation Properties and Electronic Structures of the Intrinsic and Extrinsic Mixed Elpasolites Cs2NaRBr3 I3 (R=La, Y) Physical Review Applied. 5. DOI: 10.1103/Physrevapplied.5.024008  0.379
2016 Li Y, Singh DJ, Du M, Xu Q, Zhang L, Zheng W, Ma Y. Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity Journal of Materials Chemistry C. 4: 4592-4599. DOI: 10.1039/C6Tc00996D  0.339
2016 Ming W, Chen S, Du M. Chemical instability leads to unusual chemical-potential-independent defect formation and diffusion in perovskite solar cell material CH3NH3PbI3 Journal of Materials Chemistry A. 4: 16975-16981. DOI: 10.1039/C6Ta07492H  0.325
2016 Ming W, Shi H, Du M. Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI3 Journal of Materials Chemistry. 4: 13852-13858. DOI: 10.1039/C6Ta04685A  0.419
2015 Du MH. Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin-Orbit Coupling and Self-Interaction Error. The Journal of Physical Chemistry Letters. 6: 1461-6. PMID 26263152 DOI: 10.1021/Acs.Jpclett.5B00199  0.36
2015 Shi H, Du M. Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators Physical Review Applied. 3: 54005. DOI: 10.1103/Physrevapplied.3.054005  0.402
2015 Shi H, Parker D, Du MH, Singh DJ. Connecting thermoelectric performance and topological-insulator behavior: Bi2Te3 and Bi2Te2Se from first principles Physical Review Applied. 3. DOI: 10.1103/Physrevapplied.3.014004  0.334
2015 Sun J, Shi H, Du M, Siegrist T, Singh DJ. Ba2TeO as an optoelectronic material: First-principles study Journal of Applied Physics. 117: 195705. DOI: 10.1063/1.4921585  0.389
2015 Du MH. Mn4+ emission in pyrochlore oxides Journal of Luminescence. 157: 69-73. DOI: 10.1016/J.Jlumin.2014.08.038  0.323
2015 Shi H, Du MH, Singh DJ. Li2Se:Te as a neutron scintillator Journal of Alloys and Compounds. 647: 906-910. DOI: 10.1016/J.Jallcom.2015.06.184  0.394
2014 Du MH. Chemical trends of electronic and optical properties of ns2 ions in halides Journal of Materials Chemistry C. 2: 4784-4791. DOI: 10.1039/C4Tc00485J  0.325
2014 Du MH. Chemical trends of Mn4+ emission in solids Journal of Materials Chemistry C. 2: 2475-2481. DOI: 10.1039/C4Tc00031E  0.356
2013 Du M, Singh DJ. First-principles study of electronic structure, defects, and activators in LiCaAlF6 Proceedings of Spie. 8852: 885205. DOI: 10.1117/12.2022864  0.338
2013 Chen X, Parker D, Du M, Singh DJ. Potential thermoelectric performance of hole-doped Cu2O New Journal of Physics. 15: 43029. DOI: 10.1088/1367-2630/15/4/043029  0.376
2013 Chen X, Parker D, Ong KP, Du M, Singh DJ. High magnetocrystalline anisotropy in oxides with near cubic local environments Applied Physics Letters. 102: 102403. DOI: 10.1063/1.4795314  0.306
2013 Du M, Biswas K. Electronic structure engineering of elpasolites: Case of Cs2AgYCl6 Journal of Luminescence. 143: 710-714. DOI: 10.1016/J.Jlumin.2013.05.033  0.351
2013 Fongkaew I, T-Thienprasert J, Singh DJ, Du M, Limpijumnong S. First principles calculations of Hydrogen--Titanium vacancy complexes in SrTiO3 Ceramics International. 39. DOI: 10.1016/J.Ceramint.2012.10.076  0.313
2012 Du M, Biswas K, Singh DJ. Resistivity, carrier trapping, and polarization phenomenon in semiconductor radiation detection materials Proceedings of Spie. 8507. DOI: 10.1117/12.930072  0.353
2012 Du M, Biswas K, Singh DJ. Electronic structure, energy transport, and optical properties of halide scintillators Proceedings of Spie. 8507: 850705. DOI: 10.1117/12.929131  0.362
2012 Biswas K, Du M, Singh DJ. Electronic structure and defect properties of Tl 6 SeI 4 : Density functional calculations Physical Review B. 86: 144108. DOI: 10.1103/Physrevb.86.144108  0.397
2012 Biswas K, Du M. Energy transport and scintillation of cerium-doped elpasolite Cs2LiYCl6: Hybrid density functional calculations Physical Review B. 86: 14102. DOI: 10.1103/Physrevb.86.014102  0.397
2012 Biswas K, Du M. What causes high resistivity in CdTe New Journal of Physics. 14: 63020. DOI: 10.1088/1367-2630/14/6/063020  0.338
2012 Du M, Singh DJ. Electronic structure, small polaron, and F center in LiCaAlF6 Journal of Applied Physics. 112: 123516. DOI: 10.1063/1.4770469  0.323
2011 Parker D, Du M, Singh DJ. Doping dependence of thermoelectric performance in Mo3Sb7: First-principles calculations Physical Review B. 83. DOI: 10.1103/Physrevb.83.245111  0.4
2011 Limpijumnong S, Jutimoosik J, Palakawong N, Klysubun W, Nukeaw J, Du M, Rujirawat S. Determination of miscibility in MgO-ZnO nanocrystal alloys by x-ray absorption spectroscopy Applied Physics Letters. 99: 261901. DOI: 10.1063/1.3671987  0.307
2011 Biswas K, Du M. First principles study of native defects in InI Journal of Applied Physics. 109: 113518. DOI: 10.1063/1.3592231  0.399
2011 Biswas K, Du M. AX centers in II-VI semiconductors: Hybrid functional calculations Applied Physics Letters. 98: 181913. DOI: 10.1063/1.3583661  0.359
2011 McGuire MA, May AF, Singh DJ, Du MH, Jellison GE. Transport and optical properties of heavily hole-doped semiconductors BaCu 2Se 2 and BaCu 2Te 2 Journal of Solid State Chemistry. 184: 2744-2750. DOI: 10.1016/J.Jssc.2011.08.021  0.314
2010 Singh DJ, Du M. Properties of alkaline-earth-filled skutterudite antimonides: A(Fe,Ni)4Sb12 (A=Ca, Sr, and Ba) Physical Review B. 82: 75115. DOI: 10.1103/Physrevb.82.075115  0.359
2010 Du M, Singh DJ. Enhanced Born charges in III-VII, IV-VII2, and V-VII3 compounds Physical Review B. 82: 45203. DOI: 10.1103/Physrevb.82.045203  0.376
2010 Du M, Singh DJ. Enhanced Born charge and proximity to ferroelectricity in thallium halides Physical Review B. 81: 144114. DOI: 10.1103/Physrevb.81.144114  0.384
2010 Zhang L, Du M, Singh DJ. Zintl-phase compounds with SnSb4 tetrahedral anions. Electronic structure and thermoelectric properties Physical Review B. 81: 75117. DOI: 10.1103/Physrevb.81.075117  0.381
2009 Du M, Takenaka H, Singh DJ. First-principles study of defects and carrier compensation in semiconductor radiation detector materials Mrs Proceedings. 1164. DOI: 10.1557/Proc-1164-L08-02  0.353
2009 Du M, Zhang SB. Impurity-bound small polarons in ZnO: Hybrid density functional calculations Physical Review B. 80. DOI: 10.1103/Physrevb.80.115217  0.362
2009 An J, Sefat AS, Singh DJ, Du M. Electronic structure and magnetism inBaMn2As2andBaMn2Sb2 Physical Review B. 79. DOI: 10.1103/Physrevb.79.075120  0.325
2009 Du MH. Defects in AlSb: A density functional study Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.045207  0.392
2009 Singh DJ, Du MH, Zhang L, Subedi A, An J. Electronic structure, magnetism and superconductivity of layered iron compounds Physica C: Superconductivity and Its Applications. 469: 886-889. DOI: 10.1016/J.Physc.2009.05.091  0.351
2008 Singh DJ, Du M, Zhang L, Subedi A, An J. Electronic Structure, Magnetism and Spin-Fluctuations in Fe-As Based Superconductors Mrs Proceedings. 1148. DOI: 10.1557/Proc-1148-Pp02-01  0.363
2008 Zhang L, Subedi A, Singh DJ, Du MH. Possible superconductivity in Fe-Sb based materials: Density functional study of LiFeSb Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.174520  0.349
2008 Subedi A, Zhang L, Singh DJ, Du MH. Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.134514  0.343
2008 Subedi A, Singh DJ, Du MH. Electron-phonon superconductivity in LaNiPO Physical Review B - Condensed Matter and Materials Physics. 78. DOI: 10.1103/Physrevb.78.060506  0.331
2008 Du M, Takenaka H, Singh DJ. Carrier compensation in semi-insulating CdTe: First-principles calculations Physical Review B. 77: 94122. DOI: 10.1103/Physrevb.77.094122  0.358
2008 Du M, Takenaka H, Singh DJ. Native defects and oxygen and hydrogen-related defect complexes in CdTe: Density functional calculations Journal of Applied Physics. 104: 93521. DOI: 10.1063/1.3000562  0.372
2007 Du MH, Feng J, Zhang SB. Photo-oxidation of polyhydroxyl molecules on TiO2 surfaces: from hole scavenging to light-induced self-assembly of TiO2-cyclodextrin wires. Physical Review Letters. 98: 066102. PMID 17358958 DOI: 10.1103/Physrevlett.98.066102  0.304
2006 Du MH, Branz HM, Crandall RS, Zhang SB. Bistability-mediated carrier recombination at light-induced boron-oxygen complexes in silicon. Physical Review Letters. 97: 256602. PMID 17280375 DOI: 10.1103/Physrevlett.97.256602  0.304
2006 Na-Phattalung S, Smith MF, Kim K, Du M, Wei S, Zhang SB, Limpijumnong S. First-principles study of native defects in anatase Ti O 2 Physical Review B. 73: 125205. DOI: 10.1103/Physrevb.73.125205  0.335
2006 Du M, Limpijumnong S, Zhang SB. Ion relaxation and hydrogen LVM in H-irradiated GaAsN Physica B-Condensed Matter. 376: 583-586. DOI: 10.1016/J.Physb.2005.12.147  0.301
2005 Du M, Limpijumnong S, Zhang SB. Hydrogen pairs and local vibrational frequencies in H-irradiatedGaAs1−yNy Physical Review B. 72. DOI: 10.1103/Physrevb.72.073202  0.334
2004 Du MH, Kolchin A, Cheng HP. Hydrolysis of a two-membered silica ring on the amorphous silica surface. The Journal of Chemical Physics. 120: 1044-54. PMID 15267941 DOI: 10.1063/1.1630026  0.498
2004 Zhao Y, Kim Y, Du M, Zhang SB. First-principles prediction of icosahedral quantum dots for tetravalent semiconductors Physical Review Letters. 93: 15502. DOI: 10.1103/Physrevlett.93.015502  0.3
2003 Du M, Cheng H. Manipulation of fullerene-induced impurity states in carbon peapods Physical Review B. 68. DOI: 10.1103/Physrevb.68.113402  0.547
2003 Du M, Kolchin A, Cheng H. Water–silica surface interactions: A combined quantum-classical molecular dynamic study of energetics and reaction pathways The Journal of Chemical Physics. 119: 6418-6422. DOI: 10.1063/1.1614211  0.545
2003 Chen Z, Du X, Du MH, Daniel Rancken C, Cheng HP, Rinzler AG. Bulk separative enrichment in metallic or semiconducting single-walled carbon nanotubes Nano Letters. 3: 1245-1249. DOI: 10.1021/Nl0344763  0.544
2001 Du M, Cheng H. Crossover in energy redistribution duringC60@Xe144surface impact Physical Review B. 64. DOI: 10.1103/PhysRevB.64.193405  0.457
Show low-probability matches.