Summary
We have studied the electronic properties of the family of layer compounds InSe, GaSe and GaS by the empirical pseudopotential method. Both atomic positions, which are not accurately known from experiment, and atomic pseudopotentials are adjusted to fit the main optical and photoemission data with the further constraint that the same Se potential should be valid for InSe and GaSe, and the same Ga potential for GaS and GaSe. The charge densities have also been calculated and show that the ionicity of InSe is greater than that of GaS and GaSe, in good agreement with the Phillips electronegativity scale which predicts that InSe is 1.2 and 1.3 times more ionic than GaS and GaSe, respectively. The calculated band structures and charge densities allow a detailed discussion of the integrated and angle-resolved photoemission data as well as of the optical properties of these compounds.
Riassunto
Si sono studiate le proprietà elettroniche della famiglia dei composti a strati InSe, GaSe, Gas per mezzo del metodo del pseudopotenziale empirico. Sia le posizioni atomiche, che non sono conosciute con precisione sperimentalmente, che i potenziali atomici sono approssimati in modo conforme ai principali dati ottici e di fotoemissione, conn l’ulteriore restrizione che lo stesso potenziale del Se sia valido sia per InSe che per GaSe e che lo stesso potenziale del Ga sia valido per GaSe GaSe. Sono state calcolate anche le densità di carica e mostrano che la ionicità di InSe è più grande di quella di GaS e GaSe in buon accordo con la scala di elettronegatività di Phillips che predice per InSe valori di ionicità 1.2 e 1.3 volte maggiori di quelli di GaS e GaSe, rispettivamente. Le strutture di banda calcolate e le densità di carica permettono una discussione dettagliate dei dati di fotoemissione integrali e risolti rispetto all’angolo, cosi come delle proprietà ottiche di questi composti.
Резюме
Мы исследуем электронные свойства семейства слоистых соединений InSe, GaSe и GaS с помощью эмпирического псевдопотенциального метода. Поло-жения агомов, которые известны неточно из эксперимента, а также атомные псевдопотенциалы подгоняются на основе основных оптических и фотоэмиссионных данных, предполагая, что одинаковый Se потенциал должен быть справедлив для InSe и GaSe, и одинаковый, Ga потенциал справедяив для GaS и GaSe. Также вычисляются плотности заряда и показывается, что степень ионишации InSe дольше, чем степень ионизации GaS и GaSe, что согласуется со шкалой электроотрицательности филлипса, которая предсказывает, что InSe является соответственно в 1.2 раза и 1.3 раза более ионным, чем GaS и GaSe. Вычисленные структуры зон и плотности заряда позволяют подробно обсудить интегральные и разрещенные по углам фотоэмиссионные данные, а также оптические свойства этих соединений.
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Depeursinge, Y. Electronic properties of the layer III–VI semiconductors. A comparative study. Nuov Cim B 64, 111–150 (1981). https://doi.org/10.1007/BF02721299
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DOI: https://doi.org/10.1007/BF02721299