The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.
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ENEA CR Frascati, Nucl Dept, Via E Fermi 45, I-00044 Frascati, Rome, Italy
VA Cassani 39, I-00046 Grottaferrata, Rome, ItalyENEA CR Frascati, Nucl Dept, Via E Fermi 45, I-00044 Frascati, Rome, Italy
Montereali, Rosa Maria
Mussi, Valentina
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IMM CNR, Inst Microelect & Microsyst, Area Ric Roma Tor Vergata, Via Fosso del Cavaliere 100, I-00133 Rome, ItalyENEA CR Frascati, Nucl Dept, Via E Fermi 45, I-00044 Frascati, Rome, Italy
Mussi, Valentina
Nichelatti, Enrico
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ENEA CR Casaccia, Nucl Dept, Via Anguillarese 301, I-00123 Rome, ItalyENEA CR Frascati, Nucl Dept, Via E Fermi 45, I-00044 Frascati, Rome, Italy
Nichelatti, Enrico
Piccinini, Massimo
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ENEA CR Frascati, Nucl Dept, Via E Fermi 45, I-00044 Frascati, Rome, ItalyENEA CR Frascati, Nucl Dept, Via E Fermi 45, I-00044 Frascati, Rome, Italy
机构:
Univ Texas El Paso, Ctr Adv Mat Res CMR, 500 W Univ Ave, El Paso, TX 79968 USA
Univ Texas El Paso, Dept Mech Engn, 500 W Univ Ave, El Paso, TX 79968 USAUniv Texas El Paso, Ctr Adv Mat Res CMR, 500 W Univ Ave, El Paso, TX 79968 USA
Zade, Vishal
Swadipta, Roy
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Univ Texas El Paso, Ctr Adv Mat Res CMR, 500 W Univ Ave, El Paso, TX 79968 USAUniv Texas El Paso, Ctr Adv Mat Res CMR, 500 W Univ Ave, El Paso, TX 79968 USA
Swadipta, Roy
Ramana, C., V
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Univ Texas El Paso, Ctr Adv Mat Res CMR, 500 W Univ Ave, El Paso, TX 79968 USA
Univ Texas El Paso, Dept Mech Engn, 500 W Univ Ave, El Paso, TX 79968 USAUniv Texas El Paso, Ctr Adv Mat Res CMR, 500 W Univ Ave, El Paso, TX 79968 USA
机构:
Multidisciplinary Core Inst Future Energies MCIFE, Photoelect & Energy Device Applicat Lab PEDAL, Incheon, South Korea
Incheon Natl Univ, Dept Elect Engn, 119 Acad Rd Yeonsu, Incheon 22012, South KoreaMultidisciplinary Core Inst Future Energies MCIFE, Photoelect & Energy Device Applicat Lab PEDAL, Incheon, South Korea
Patel, Malkeshkumar
Ghosh, Shuvaraj
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Multidisciplinary Core Inst Future Energies MCIFE, Photoelect & Energy Device Applicat Lab PEDAL, Incheon, South Korea
Incheon Natl Univ, Dept Elect Engn, 119 Acad Rd Yeonsu, Incheon 22012, South KoreaMultidisciplinary Core Inst Future Energies MCIFE, Photoelect & Energy Device Applicat Lab PEDAL, Incheon, South Korea
Ghosh, Shuvaraj
Park, Jeong Eun
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机构:
Appl Mat Korea Ltd, Icheon 17379, South KoreaMultidisciplinary Core Inst Future Energies MCIFE, Photoelect & Energy Device Applicat Lab PEDAL, Incheon, South Korea
Park, Jeong Eun
Song, Jungeun
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Ewha Womans Univ, Dept Phys, Seoul 03760, South KoreaMultidisciplinary Core Inst Future Energies MCIFE, Photoelect & Energy Device Applicat Lab PEDAL, Incheon, South Korea
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Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA
Colorado Sch Mines, REMRSEC, Golden, CO 80401 USA
Natl Renewable Energy Lab, Golden, CO 80401 USAColorado Sch Mines, Dept Phys, Golden, CO 80401 USA
Popescu, Voicu
Zunger, Alex
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Univ Colorado, Boulder, CO 80302 USAColorado Sch Mines, Dept Phys, Golden, CO 80401 USA