Band gap and electronic structure of defects in the ternary nitride BP₃N₆: experiment and theory

Abstract

Recent advances in methods to access nitride systems by a high-pressure high-temperature approach have made possible the one-step synthesis of mixed ternary non-metal nitrides. As a prerequisite to use in...

Bandgap and electronic structure of CaSiN2: Experiment and theory

“…Although the MBJ exchange‐correlation functional is designed to predict the bandgaps of semiconductors in a particular dataset, 46,50 in this case there is a large discrepancy between the calculated and experimental values. Similar errors have previously been observed in other nitrides, such as InN (in which the bandgap was underestimated by 0.8 eV), and in BP 3 N 6 (in which the bandgap was overestimated by 1.9 eV) 51,52 . This error is in contrast with the case of MgSiN 2 , in which the MBJ bandgap was in agreement with the experimental value and with a calculated value generated by the Heyd–Scuseria–Ernzerhof hybrid density functional 53,54 …”

“…Similar errors have previously been observed in other nitrides, such as InN (in which the bandgap was underestimated by 0.8 eV), and in BP 3 N 6 (in which the bandgap was overestimated by 1.9 eV). 51,52 This error is in contrast with the case of MgSiN 2 , in which the MBJ bandgap was in agreement with the experimental value and with a calculated value generated by the Heyd-Scuseria-Ernzerhof hybrid density functional. 53,54 The bandgap obtained in this study is also in contrast with an experimental literature value of 4.5 eV, obtained by Groen et al using diffuse reflectance spectroscopy.…”

The importance of lone pairs to structure and bonding of the novel germanium nitridophosphate GeP2N4

“…This is of particular interest for nitride semiconductors synthesized at high temperatures and pressures, in which mid-gap defects attributed to nitrogen vacancies have been detected via their optical luminescence following Xray excitation. [55][56][57] To interrogate the defects present in GeP 2 N 4 , XEOL spectra are measured by irradiating the sample with 500 eV X-rays and monitoring the subsequent luminescence of the sample with an optical spectrometer. Luminescence features, which are attributed to mid-gap defects, are observed.…”

“…Mid-gap defect levels attributable to nitrogen vacancies have been observed using XEOL in other semiconductor nitrides, including ZnSiN 2 , 56 InN, 55 and BP 3 N 6 . 57 As these samples are grown using different techniques, this suggests that controlling the presence of defects is a problem not limited to the current sample under investigation. Nevertheless, XEOL spectroscopy provides a means to interrogate the presence or absence of particular defects, which are otherwise notoriously difficult to detect experimentally.…”